(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde

C68H69BrF13N13O13 — CID 165012215

IUPAC(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+]([O-])c(C(N)=O)c2)C1.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(C(N)=O)c2)C1.NC(=O)c1cc(C2CNCCC2(F)F)cc[n+]1[O-].O=CC(F)(F)F
InChIInChI=1S/C25H23F4N5O4.C16H21F2N3O4.C14H11BrF2N2O2.C11H13F2N3O2.C2HF3O/c1-14(24(36)32-22-5-3-17(12-31-22)38-21-4-2-16(26)11-19(21)27)33-9-7-25(28,29)18(13-33)15-6-8-34(37)20(10-15)23(30)35;1-15(2,3)25-14(23)20-7-5-16(17,18)11(9-20)10-4-6-21(24)12(8-10)13(19)22;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;12-11(13)2-3-15-6-8(11)7-1-4-16(18)9(5-7)10(14)17;3-2(4,5)1-6/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H2,30,35)(H,31,32,36);4,6,8,11H,5,7,9H2,1-3H3,(H2,19,22);2-8H,1H3,(H,18,19,20);1,4-5,8,15H,2-3,6H2,(H2,14,17);1H/t14-,18+;;8-;;/m0.1../s1
InChIKeyJWIGKXZFDRNYSE-FCSQSNJGSA-N
MW1603.26 g/mol
LogP9.87
Rot. Bonds15

About (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde

(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 165012215) has the molecular formula C68H69BrF13N13O13 and a molecular weight of 1603.26 g/mol. Its IUPAC name is (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID165012215
Molecular FormulaC68H69BrF13N13O13
Molecular Weight1603.26 g/mol
Exact Mass1601.41
IUPAC Name(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+]([O-])c(C(N)=O)c2)C1.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(C(N)=O)c2)C1.NC(=O)c1cc(C2CNCCC2(F)F)cc[n+]1[O-].O=CC(F)(F)F
InChIInChI=1S/C25H23F4N5O4.C16H21F2N3O4.C14H11BrF2N2O2.C11H13F2N3O2.C2HF3O/c1-14(24(36)32-22-5-3-17(12-31-22)38-21-4-2-16(26)11-19(21)27)33-9-7-25(28,29)18(13-33)15-6-8-34(37)20(10-15)23(30)35;1-15(2,3)25-14(23)20-7-5-16(17,18)11(9-20)10-4-6-21(24)12(8-10)13(19)22;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;12-11(13)2-3-15-6-8(11)7-1-4-16(18)9(5-7)10(14)17;3-2(4,5)1-6/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H2,30,35)(H,31,32,36);4,6,8,11H,5,7,9H2,1-3H3,(H2,19,22);2-8H,1H3,(H,18,19,20);1,4-5,8,15H,2-3,6H2,(H2,14,17);1H/t14-,18+;;8-;;/m0.1../s1
InChIKeyJWIGKXZFDRNYSE-FCSQSNJGSA-N
XLogP9.87
TPSA374.41 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001603.26
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 165012215) is (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cc[n+]([O-])c(C(N)=O)c2)C1.C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])c(C(N)=O)c2)C1.NC(=O)c1cc(C2CNCCC2(F)F)cc[n+]1[O-].O=CC(F)(F)F.
What is the InChIKey of (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is JWIGKXZFDRNYSE-FCSQSNJGSA-N. The full InChI is InChI=1S/C25H23F4N5O4.C16H21F2N3O4.C14H11BrF2N2O2.C11H13F2N3O2.C2HF3O/c1-14(24(36)32-22-5-3-17(12-31-22)38-21-4-2-16(26)11-19(21)27)33-9-7-25(28,29)18(13-33)15-6-8-34(37)20(10-15)23(30)35;1-15(2,3)25-14(23)20-7-5-16(17,18)11(9-20)10-4-6-21(24)12(8-10)13(19)22;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;12-11(13)2-3-15-6-8(11)7-1-4-16(18)9(5-7)10(14)17;3-2(4,5)1-6/h2-6,8,10-12,14,18H,7,9,13H2,1H3,(H2,30,35)(H,31,32,36);4,6,8,11H,5,7,9H2,1-3H3,(H2,19,22);2-8H,1H3,(H,18,19,20);1,4-5,8,15H,2-3,6H2,(H2,14,17);1H/t14-,18+;;8-;;/m0.1../s1.
What are the key properties of (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde?
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1603.26 g/mol, XLogP of 9.87, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-1-oxidopyridin-1-ium-4-yl)-4,4-difluoropiperidine-1-carboxylate;4-[(3S)-1-[(2S)-1-[[5-(2,4-difluorophenoxy)-2-pyridinyl]amino]-1-oxopropan-2-yl]-4,4-difluoropiperidin-3-yl]-1-oxidopyridin-1-ium-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165012215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).