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

C34H47F2N5O5S — CID 70216202

IUPACN-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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)CNC(C)(C)C#CCC2CC2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C34H47F2N5O5S/c1-21(2)47(44,45)41(6)32-14-24(13-31(40-32)37-18-25-12-22(25)3)33(43)39-29(20-46-28-16-26(35)15-27(36)17-28)30(42)19-38-34(4,5)11-7-8-23-9-10-23/h13-17,21-23,25,29-30,38,42H,8-10,12,18-20H2,1-6H3,(H,37,40)(H,39,43)/t22-,25+,29-,30+/m0/s1
InChIKeyTWFUTWXJJWLOOE-PBYXUVMKSA-N
MW675.84 g/mol
LogP4.31
Rot. Bonds16

About N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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 70216202) has the molecular formula C34H47F2N5O5S and a molecular weight of 675.84 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70216202
Molecular FormulaC34H47F2N5O5S
Molecular Weight675.84 g/mol
Exact Mass675.33
IUPAC NameN-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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)CNC(C)(C)C#CCC2CC2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C34H47F2N5O5S/c1-21(2)47(44,45)41(6)32-14-24(13-31(40-32)37-18-25-12-22(25)3)33(43)39-29(20-46-28-16-26(35)15-27(36)17-28)30(42)19-38-34(4,5)11-7-8-23-9-10-23/h13-17,21-23,25,29-30,38,42H,8-10,12,18-20H2,1-6H3,(H,37,40)(H,39,43)/t22-,25+,29-,30+/m0/s1
InChIKeyTWFUTWXJJWLOOE-PBYXUVMKSA-N
XLogP4.31
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.84
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70216202) is N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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)CNC(C)(C)C#CCC2CC2)cc(NC[C@H]2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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 TWFUTWXJJWLOOE-PBYXUVMKSA-N. The full InChI is InChI=1S/C34H47F2N5O5S/c1-21(2)47(44,45)41(6)32-14-24(13-31(40-32)37-18-25-12-22(25)3)33(43)39-29(20-46-28-16-26(35)15-27(36)17-28)30(42)19-38-34(4,5)11-7-8-23-9-10-23/h13-17,21-23,25,29-30,38,42H,8-10,12,18-20H2,1-6H3,(H,37,40)(H,39,43)/t22-,25+,29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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 675.84 g/mol, XLogP of 4.31, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(5-cyclopropyl-2-methylpent-3-yn-2-yl)amino]-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 70216202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).