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

C33H43F2N5O6S — CID 70232818

IUPACN-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C33H43F2N5O6S/c1-20(2)47(43,44)40(4)32-12-23(11-31(39-32)37-17-24-9-21(24)3)33(42)38-29(19-46-28-14-25(34)13-26(35)15-28)30(41)18-36-16-22-7-6-8-27(10-22)45-5/h6-8,10-15,20-21,24,29-30,36,41H,9,16-19H2,1-5H3,(H,37,39)(H,38,42)/t21-,24+,29-,30+/m0/s1
InChIKeyYMDWSPCALNLKJH-UIBRYYEUSA-N
MW675.80 g/mol
LogP3.94
Rot. Bonds17

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

N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70232818) has the molecular formula C33H43F2N5O6S and a molecular weight of 675.80 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70232818
Molecular FormulaC33H43F2N5O6S
Molecular Weight675.80 g/mol
Exact Mass675.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)c1
InChIInChI=1S/C33H43F2N5O6S/c1-20(2)47(43,44)40(4)32-12-23(11-31(39-32)37-17-24-9-21(24)3)33(42)38-29(19-46-28-14-25(34)13-26(35)15-28)30(41)18-36-16-22-7-6-8-27(10-22)45-5/h6-8,10-15,20-21,24,29-30,36,41H,9,16-19H2,1-5H3,(H,37,39)(H,38,42)/t21-,24+,29-,30+/m0/s1
InChIKeyYMDWSPCALNLKJH-UIBRYYEUSA-N
XLogP3.94
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.80
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70232818) is N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is COc1cccc(CNC[C@@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is YMDWSPCALNLKJH-UIBRYYEUSA-N. The full InChI is InChI=1S/C33H43F2N5O6S/c1-20(2)47(43,44)40(4)32-12-23(11-31(39-32)37-17-24-9-21(24)3)33(42)38-29(19-46-28-14-25(34)13-26(35)15-28)30(41)18-36-16-22-7-6-8-27(10-22)45-5/h6-8,10-15,20-21,24,29-30,36,41H,9,16-19H2,1-5H3,(H,37,39)(H,38,42)/t21-,24+,29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 675.80 g/mol, XLogP of 3.94, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70232818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).