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

C37H51F2N5O5S — CID 70232923

IUPACN-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CN(C)Cc2cccc(C(C)(C)C)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C37H51F2N5O5S/c1-23(2)50(47,48)44(8)35-15-26(14-34(42-35)40-19-27-12-24(27)3)36(46)41-32(22-49-31-17-29(38)16-30(39)18-31)33(45)21-43(7)20-25-10-9-11-28(13-25)37(4,5)6/h9-11,13-18,23-24,27,32-33,45H,12,19-22H2,1-8H3,(H,40,42)(H,41,46)/t24-,27+,32-,33+/m0/s1
InChIKeyXRSZYKZUYOORSA-ZNYQLVTFSA-N
MW715.91 g/mol
LogP5.57
Rot. Bonds16

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

N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70232923) has the molecular formula C37H51F2N5O5S and a molecular weight of 715.91 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70232923
Molecular FormulaC37H51F2N5O5S
Molecular Weight715.91 g/mol
Exact Mass715.36
IUPAC NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CN(C)Cc2cccc(C(C)(C)C)c2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C37H51F2N5O5S/c1-23(2)50(47,48)44(8)35-15-26(14-34(42-35)40-19-27-12-24(27)3)36(46)41-32(22-49-31-17-29(38)16-30(39)18-31)33(45)21-43(7)20-25-10-9-11-28(13-25)37(4,5)6/h9-11,13-18,23-24,27,32-33,45H,12,19-22H2,1-8H3,(H,40,42)(H,41,46)/t24-,27+,32-,33+/m0/s1
InChIKeyXRSZYKZUYOORSA-ZNYQLVTFSA-N
XLogP5.57
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-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)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70232923) is N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-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)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@H](O)CN(C)Cc2cccc(C(C)(C)C)c2)cc(NC[C@H]2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is XRSZYKZUYOORSA-ZNYQLVTFSA-N. The full InChI is InChI=1S/C37H51F2N5O5S/c1-23(2)50(47,48)44(8)35-15-26(14-34(42-35)40-19-27-12-24(27)3)36(46)41-32(22-49-31-17-29(38)16-30(39)18-31)33(45)21-43(7)20-25-10-9-11-28(13-25)37(4,5)6/h9-11,13-18,23-24,27,32-33,45H,12,19-22H2,1-8H3,(H,40,42)(H,41,46)/t24-,27+,32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 715.91 g/mol, XLogP of 5.57, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(3-tert-butylphenyl)methyl-methylamino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70232923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).