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

C34H43F2N5O6S — CID 45279442

IUPACN-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-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@@H]2c3ccccc3C[C@H]2O)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C34H43F2N5O6S/c1-19(2)48(45,46)41(4)32-12-22(11-31(40-32)37-16-23-9-20(23)3)34(44)39-28(18-47-26-14-24(35)13-25(36)15-26)30(43)17-38-33-27-8-6-5-7-21(27)10-29(33)42/h5-8,11-15,19-20,23,28-30,33,38,42-43H,9-10,16-18H2,1-4H3,(H,37,40)(H,39,44)/t20-,23+,28-,29+,30+,33+/m0/s1
InChIKeyYJNWZCYRGZEDRA-XJNQOZMESA-N
MW687.81 g/mol
LogP3.39
Rot. Bonds15

About N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 45279442) has the molecular formula C34H43F2N5O6S and a molecular weight of 687.81 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID45279442
Molecular FormulaC34H43F2N5O6S
Molecular Weight687.81 g/mol
Exact Mass687.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-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@@H]2c3ccccc3C[C@H]2O)cc(NC[C@H]2C[C@@H]2C)n1
InChIInChI=1S/C34H43F2N5O6S/c1-19(2)48(45,46)41(4)32-12-22(11-31(40-32)37-16-23-9-20(23)3)34(44)39-28(18-47-26-14-24(35)13-25(36)15-26)30(43)17-38-33-27-8-6-5-7-21(27)10-29(33)42/h5-8,11-15,19-20,23,28-30,33,38,42-43H,9-10,16-18H2,1-4H3,(H,37,40)(H,39,44)/t20-,23+,28-,29+,30+,33+/m0/s1
InChIKeyYJNWZCYRGZEDRA-XJNQOZMESA-N
XLogP3.39
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.81
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 45279442) is N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-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@@H]2c3ccccc3C[C@H]2O)cc(NC[C@H]2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is YJNWZCYRGZEDRA-XJNQOZMESA-N. The full InChI is InChI=1S/C34H43F2N5O6S/c1-19(2)48(45,46)41(4)32-12-22(11-31(40-32)37-16-23-9-20(23)3)34(44)39-28(18-47-26-14-24(35)13-25(36)15-26)30(43)17-38-33-27-8-6-5-7-21(27)10-29(33)42/h5-8,11-15,19-20,23,28-30,33,38,42-43H,9-10,16-18H2,1-4H3,(H,37,40)(H,39,44)/t20-,23+,28-,29+,30+,33+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 687.81 g/mol, XLogP of 3.39, 15 rotatable bonds, 5 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-[[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 45279442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).