(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde

C68H69BrF13N13O10 — CID 165109212

About (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde

(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 165109212) has the molecular formula C68H69BrF13N13O10 and a molecular weight of 1555.26 g/mol. Its IUPAC name is (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165109212
• Molecular Formula: C68H69BrF13N13O10
• Molecular Weight: 1555.26 g/mol
• Exact Mass: 1553.43
• IUPAC Name: (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(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](c2ccnc(C(N)=O)c2)C1.NC(=O)c1cc(C2CNCCC2(F)F)ccn1.O=CC(F)(F)F
• InChI: InChI=1S/C25H23F4N5O3.C16H21F2N3O3.C14H11BrF2N2O2.C11H13F2N3O.C2HF3O/c1-14(34-9-7-25(28,29)18(13-34)15-6-8-31-20(10-15)23(30)35)24(36)33-22-5-3-17(12-32-22)37-21-4-2-16(26)11-19(21)27;1-15(2,3)24-14(23)21-7-5-16(17,18)11(9-21)10-4-6-20-12(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)2-4-15-6-8(11)7-1-3-16-9(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,32,33,36);4,6,8,11H,5,7,9H2,1-3H3,(H2,19,22);2-8H,1H3,(H,18,19,20);1,3,5,8,15H,2,4,6H2,(H2,14,17);1H/t14-,18+;;8-;;/m0.1../s1
• InChIKey: ZQZOAFSBEBRXIK-FCSQSNJGSA-N
• XLogP: 12.15
• TPSA: 332.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.26
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 165109212) is (2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(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](c2ccnc(C(N)=O)c2)C1.NC(=O)c1cc(C2CNCCC2(F)F)ccn1.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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZQZOAFSBEBRXIK-FCSQSNJGSA-N. The full InChI is InChI=1S/C25H23F4N5O3.C16H21F2N3O3.C14H11BrF2N2O2.C11H13F2N3O.C2HF3O/c1-14(34-9-7-25(28,29)18(13-34)15-6-8-31-20(10-15)23(30)35)24(36)33-22-5-3-17(12-32-22)37-21-4-2-16(26)11-19(21)27;1-15(2,3)24-14(23)21-7-5-16(17,18)11(9-21)10-4-6-20-12(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)2-4-15-6-8(11)7-1-3-16-9(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,32,33,36);4,6,8,11H,5,7,9H2,1-3H3,(H2,19,22);2-8H,1H3,(H,18,19,20);1,3,5,8,15H,2,4,6H2,(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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde?

(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;tert-butyl 3-(2-carbamoyl-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1555.26 g/mol, XLogP of 12.15, 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-4-pyridinyl)-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]pyridine-2-carboxamide;4-(4,4-difluoropiperidin-3-yl)pyridine-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165109212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).