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

C31H41F2N5O5S — CID 70214483

IUPACN-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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)CNCC#CC2CC2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C31H41F2N5O5S/c1-19(2)44(41,42)38(4)30-12-22(11-29(37-30)35-16-23-10-20(23)3)31(40)36-27(18-43-26-14-24(32)13-25(33)15-26)28(39)17-34-9-5-6-21-7-8-21/h11-15,19-21,23,27-28,34,39H,7-10,16-18H2,1-4H3,(H,35,37)(H,36,40)/t20-,23+,27-,28+/m0/s1
InChIKeyVKCVNLYLAXLPKZ-XDLZJEIZSA-N
MW633.76 g/mol
LogP3.14
Rot. Bonds15

About N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-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 70214483) has the molecular formula C31H41F2N5O5S and a molecular weight of 633.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70214483
Molecular FormulaC31H41F2N5O5S
Molecular Weight633.76 g/mol
Exact Mass633.28
IUPAC NameN-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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)CNCC#CC2CC2)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C31H41F2N5O5S/c1-19(2)44(41,42)38(4)30-12-22(11-29(37-30)35-16-23-10-20(23)3)31(40)36-27(18-43-26-14-24(32)13-25(33)15-26)28(39)17-34-9-5-6-21-7-8-21/h11-15,19-21,23,27-28,34,39H,7-10,16-18H2,1-4H3,(H,35,37)(H,36,40)/t20-,23+,27-,28+/m0/s1
InChIKeyVKCVNLYLAXLPKZ-XDLZJEIZSA-N
XLogP3.14
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.76
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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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Related Compounds

N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
CID 70214451
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
N-[3-(3-cyclopropylprop-2-ynylamino)-2-hydroxypropyl]-2-[methyl(propan-2-ylsulfonyl)amino]-6-(2-methylpropylamino)pyridine-4-carboxamide
CID 91289636
N-[(2S,6Z)-1-(3,5-difluorophenoxy)-6-ethenyl-3-hydroxynona-6,8-dien-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
CID 143972901
N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927552
N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
CID 91401828
2-[cyclopropylmethyl(methyl)amino]-N-[1-(3,5-difluorophenoxy)-3-methylheptan-2-yl]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 91172704
N-[(2S)-4-[(3-tert-butylphenyl)methyl-methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 143972887
N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
CID 143973022
N-[(2S,3R)-1-(3-bromophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-[cyclopropylmethyl(methyl)amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70235639
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70214446

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70214483) is N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-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)CNCC#CC2CC2)cc(NC[C@H]2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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 VKCVNLYLAXLPKZ-XDLZJEIZSA-N. The full InChI is InChI=1S/C31H41F2N5O5S/c1-19(2)44(41,42)38(4)30-12-22(11-29(37-30)35-16-23-10-20(23)3)31(40)36-27(18-43-26-14-24(32)13-25(33)15-26)28(39)17-34-9-5-6-21-7-8-21/h11-15,19-21,23,27-28,34,39H,7-10,16-18H2,1-4H3,(H,35,37)(H,36,40)/t20-,23+,27-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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-cyclopropylprop-2-ynylamino)-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 633.76 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-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 70214483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).