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

C27H39F2N5O5S — CID 45279353

IUPACN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOCC[C@@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C27H39F2N5O5S/c1-16(2)40(36,37)34(4)26-10-18(9-25(33-26)31-14-19-8-17(19)3)27(35)32-24(23(30)6-7-38-5)15-39-22-12-20(28)11-21(29)13-22/h9-13,16-17,19,23-24H,6-8,14-15,30H2,1-5H3,(H,31,33)(H,32,35)/t17-,19+,23+,24-/m0/s1
InChIKeyLHMHPXQXXCYKIP-QOYWPIMFSA-N
MW583.70 g/mol
LogP3.14
Rot. Bonds15

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

N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 45279353) has the molecular formula C27H39F2N5O5S and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID45279353
Molecular FormulaC27H39F2N5O5S
Molecular Weight583.70 g/mol
Exact Mass583.26
IUPAC NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOCC[C@@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C27H39F2N5O5S/c1-16(2)40(36,37)34(4)26-10-18(9-25(33-26)31-14-19-8-17(19)3)27(35)32-24(23(30)6-7-38-5)15-39-22-12-20(28)11-21(29)13-22/h9-13,16-17,19,23-24H,6-8,14-15,30H2,1-5H3,(H,31,33)(H,32,35)/t17-,19+,23+,24-/m0/s1
InChIKeyLHMHPXQXXCYKIP-QOYWPIMFSA-N
XLogP3.14
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 45279353) is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is COCC[C@@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is LHMHPXQXXCYKIP-QOYWPIMFSA-N. The full InChI is InChI=1S/C27H39F2N5O5S/c1-16(2)40(36,37)34(4)26-10-18(9-25(33-26)31-14-19-8-17(19)3)27(35)32-24(23(30)6-7-38-5)15-39-22-12-20(28)11-21(29)13-22/h9-13,16-17,19,23-24H,6-8,14-15,30H2,1-5H3,(H,31,33)(H,32,35)/t17-,19+,23+,24-/m0/s1.
What are the key properties of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 3.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 45279353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).