N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C28H40F2N4O6S — CID 70232808

IUPACN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOCC[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C28H40F2N4O6S/c1-17(2)41(37,38)34(5)27-11-19(10-26(32-27)33(4)15-20-9-18(20)3)28(36)31-24(25(35)7-8-39-6)16-40-23-13-21(29)12-22(30)14-23/h10-14,17-18,20,24-25,35H,7-9,15-16H2,1-6H3,(H,31,36)/t18-,20?,24-,25-/m0/s1
InChIKeyOAUMVLKGXVRAAM-VRATXTHOSA-N
MW598.71 g/mol
LogP3.20
Rot. Bonds15

About N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70232808) has the molecular formula C28H40F2N4O6S and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70232808
Molecular FormulaC28H40F2N4O6S
Molecular Weight598.71 g/mol
Exact Mass598.26
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOCC[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C28H40F2N4O6S/c1-17(2)41(37,38)34(5)27-11-19(10-26(32-27)33(4)15-20-9-18(20)3)28(36)31-24(25(35)7-8-39-6)16-40-23-13-21(29)12-22(30)14-23/h10-14,17-18,20,24-25,35H,7-9,15-16H2,1-6H3,(H,31,36)/t18-,20?,24-,25-/m0/s1
InChIKeyOAUMVLKGXVRAAM-VRATXTHOSA-N
XLogP3.20
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70232808) is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is COCC[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(N(C)CC2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is OAUMVLKGXVRAAM-VRATXTHOSA-N. The full InChI is InChI=1S/C28H40F2N4O6S/c1-17(2)41(37,38)34(5)27-11-19(10-26(32-27)33(4)15-20-9-18(20)3)28(36)31-24(25(35)7-8-39-6)16-40-23-13-21(29)12-22(30)14-23/h10-14,17-18,20,24-25,35H,7-9,15-16H2,1-6H3,(H,31,36)/t18-,20?,24-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 598.71 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxypentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70232808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).