2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid

C36H42FN7O6 — CID 172626704

IUPAC2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)O
InChIInChI=1S/C36H42FN7O6/c1-36(2,3)50-35(47)40-23-7-6-14-43(21-23)28-17-31(38-19-26(28)22-18-39-44(20-22)24-12-15-49-16-13-24)41-30-11-10-25(34(45)46)33(42-30)32-27(37)8-5-9-29(32)48-4/h5,8-11,17-20,23-24H,6-7,12-16,21H2,1-4H3,(H,40,47)(H,45,46)(H,38,41,42)/t23-/m0/s1
InChIKeyYHDRRBCTWJJIAJ-QHCPKHFHSA-N
MW687.77 g/mol
LogP6.44
Rot. Bonds9

About 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid

2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid (PubChem CID 172626704) has the molecular formula C36H42FN7O6 and a molecular weight of 687.77 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
PubChem CID172626704
Molecular FormulaC36H42FN7O6
Molecular Weight687.77 g/mol
Exact Mass687.32
IUPAC Name2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)O
InChIInChI=1S/C36H42FN7O6/c1-36(2,3)50-35(47)40-23-7-6-14-43(21-23)28-17-31(38-19-26(28)22-18-39-44(20-22)24-12-15-49-16-13-24)41-30-11-10-25(34(45)46)33(42-30)32-27(37)8-5-9-29(32)48-4/h5,8-11,17-20,23-24H,6-7,12-16,21H2,1-4H3,(H,40,47)(H,45,46)(H,38,41,42)/t23-/m0/s1
InChIKeyYHDRRBCTWJJIAJ-QHCPKHFHSA-N
XLogP6.44
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid (CID 172626704) is 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)O.
What is the InChIKey of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid?
The InChIKey is YHDRRBCTWJJIAJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H42FN7O6/c1-36(2,3)50-35(47)40-23-7-6-14-43(21-23)28-17-31(38-19-26(28)22-18-39-44(20-22)24-12-15-49-16-13-24)41-30-11-10-25(34(45)46)33(42-30)32-27(37)8-5-9-29(32)48-4/h5,8-11,17-20,23-24H,6-7,12-16,21H2,1-4H3,(H,40,47)(H,45,46)(H,38,41,42)/t23-/m0/s1.
What are the key properties of 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid?
2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid has a molecular weight of 687.77 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 172626704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).