(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid

C38H43ClFN7O6 — CID 175816731

IUPAC(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)ncc1CN([C@@H]1CCOC[C@@H]1F)[C@@H](C)C(=O)O
InChIInChI=1S/C38H43ClFN7O6/c1-21-24(25-9-7-11-28(34(25)39)44-37(49)35-42-30-19-45(3)14-12-32(30)46(35)4)8-6-10-27(21)43-36(48)29-16-33(52-5)23(17-41-29)18-47(22(2)38(50)51)31-13-15-53-20-26(31)40/h6-11,16-17,22,26,31H,12-15,18-20H2,1-5H3,(H,43,48)(H,44,49)(H,50,51)/t22-,26-,31+/m0/s1
InChIKeyUXTLWWYVKROFJA-DDOIBPSYSA-N
MW748.26 g/mol
LogP5.35
Rot. Bonds11

About (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid

(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid (PubChem CID 175816731) has the molecular formula C38H43ClFN7O6 and a molecular weight of 748.26 g/mol. Its IUPAC name is (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid
PubChem CID175816731
Molecular FormulaC38H43ClFN7O6
Molecular Weight748.26 g/mol
Exact Mass747.29
IUPAC Name(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)ncc1CN([C@@H]1CCOC[C@@H]1F)[C@@H](C)C(=O)O
InChIInChI=1S/C38H43ClFN7O6/c1-21-24(25-9-7-11-28(34(25)39)44-37(49)35-42-30-19-45(3)14-12-32(30)46(35)4)8-6-10-27(21)43-36(48)29-16-33(52-5)23(17-41-29)18-47(22(2)38(50)51)31-13-15-53-20-26(31)40/h6-11,16-17,22,26,31H,12-15,18-20H2,1-5H3,(H,43,48)(H,44,49)(H,50,51)/t22-,26-,31+/m0/s1
InChIKeyUXTLWWYVKROFJA-DDOIBPSYSA-N
XLogP5.35
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.26
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid (CID 175816731) is (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)ncc1CN([C@@H]1CCOC[C@@H]1F)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid?
The InChIKey is UXTLWWYVKROFJA-DDOIBPSYSA-N. The full InChI is InChI=1S/C38H43ClFN7O6/c1-21-24(25-9-7-11-28(34(25)39)44-37(49)35-42-30-19-45(3)14-12-32(30)46(35)4)8-6-10-27(21)43-36(48)29-16-33(52-5)23(17-41-29)18-47(22(2)38(50)51)31-13-15-53-20-26(31)40/h6-11,16-17,22,26,31H,12-15,18-20H2,1-5H3,(H,43,48)(H,44,49)(H,50,51)/t22-,26-,31+/m0/s1.
What are the key properties of (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid?
(2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid has a molecular weight of 748.26 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl-[(3R,4R)-3-fluorooxan-4-yl]amino]propanoic acid is sourced from PubChem (CID 175816731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).