2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride

C69H94BrClF6N10O12 — CID 165003321

IUPAC2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C)(O)c1cc(C2CNCCC2(F)F)c[nH]c1=O.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1C(C)(C)O.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(C(C)(C)O)c2)C1.Cl
InChIInChI=1S/C25H32F2N4O4.C19H28F2N2O4.C13H18F2N2O2.C12H15BrN2O2.ClH/c1-15(22(32)30-21-7-6-18(12-28-21)35-14-16-4-5-16)31-9-8-25(26,27)20(13-31)17-10-19(24(2,3)34)23(33)29-11-17;1-17(2,3)27-16(24)23-8-7-19(20,21)14(11-23)12-9-13(18(4,5)25)15(26-6)22-10-12;1-12(2,19)9-5-8(6-17-11(9)18)10-7-16-4-3-13(10,14)15;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;/h6-7,10-12,15-16,20,34H,4-5,8-9,13-14H2,1-3H3,(H,29,33)(H,28,30,32);9-10,14,25H,7-8,11H2,1-6H3;5-6,10,16,19H,3-4,7H2,1-2H3,(H,17,18);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1H/t15-,20+;;;;/m0..../s1
InChIKeyCPMUQEAJFREBLN-NPPBJYQRSA-N
MW1484.91 g/mol
LogP11.24
Rot. Bonds18

About 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride

2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride (PubChem CID 165003321) has the molecular formula C69H94BrClF6N10O12 and a molecular weight of 1484.91 g/mol. Its IUPAC name is 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride
PubChem CID165003321
Molecular FormulaC69H94BrClF6N10O12
Molecular Weight1484.91 g/mol
Exact Mass1482.58
IUPAC Name2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C)(O)c1cc(C2CNCCC2(F)F)c[nH]c1=O.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1C(C)(C)O.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(C(C)(C)O)c2)C1.Cl
InChIInChI=1S/C25H32F2N4O4.C19H28F2N2O4.C13H18F2N2O2.C12H15BrN2O2.ClH/c1-15(22(32)30-21-7-6-18(12-28-21)35-14-16-4-5-16)31-9-8-25(26,27)20(13-31)17-10-19(24(2,3)34)23(33)29-11-17;1-17(2,3)27-16(24)23-8-7-19(20,21)14(11-23)12-9-13(18(4,5)25)15(26-6)22-10-12;1-12(2,19)9-5-8(6-17-11(9)18)10-7-16-4-3-13(10,14)15;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;/h6-7,10-12,15-16,20,34H,4-5,8-9,13-14H2,1-3H3,(H,29,33)(H,28,30,32);9-10,14,25H,7-8,11H2,1-6H3;5-6,10,16,19H,3-4,7H2,1-2H3,(H,17,18);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1H/t15-,20+;;;;/m0..../s1
InChIKeyCPMUQEAJFREBLN-NPPBJYQRSA-N
XLogP11.24
TPSA295.78 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.91
LogP ≤ 511.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride?
The IUPAC name of 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride (CID 165003321) is 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride.
What is the SMILES notation for 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride?
The canonical SMILES for 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride is CC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C)(O)c1cc(C2CNCCC2(F)F)c[nH]c1=O.COc1ncc(C2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1C(C)(C)O.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(C(C)(C)O)c2)C1.Cl.
What is the InChIKey of 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride?
The InChIKey is CPMUQEAJFREBLN-NPPBJYQRSA-N. The full InChI is InChI=1S/C25H32F2N4O4.C19H28F2N2O4.C13H18F2N2O2.C12H15BrN2O2.ClH/c1-15(22(32)30-21-7-6-18(12-28-21)35-14-16-4-5-16)31-9-8-25(26,27)20(13-31)17-10-19(24(2,3)34)23(33)29-11-17;1-17(2,3)27-16(24)23-8-7-19(20,21)14(11-23)12-9-13(18(4,5)25)15(26-6)22-10-12;1-12(2,19)9-5-8(6-17-11(9)18)10-7-16-4-3-13(10,14)15;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;/h6-7,10-12,15-16,20,34H,4-5,8-9,13-14H2,1-3H3,(H,29,33)(H,28,30,32);9-10,14,25H,7-8,11H2,1-6H3;5-6,10,16,19H,3-4,7H2,1-2H3,(H,17,18);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1H/t15-,20+;;;;/m0..../s1.
What are the key properties of 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride?
2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride has a molecular weight of 1484.91 g/mol, XLogP of 11.24, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide;tert-butyl 4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]piperidine-1-carboxylate;(2S)-N-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-4,4-difluoro-3-[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridin-3-yl]piperidin-1-yl]propanamide;5-(4,4-difluoropiperidin-3-yl)-3-(2-hydroxypropan-2-yl)-1H-pyridin-2-one;hydrochloride is sourced from PubChem (CID 165003321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).