6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide

C33H39FN8O3 — CID 172626455

IUPAC6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)N(C)C
InChIInChI=1S/C33H39FN8O3/c1-40(2)33(43)24-9-10-29(39-32(24)31-26(34)7-4-8-28(31)44-3)38-30-16-27(41-13-5-6-22(35)20-41)25(18-36-30)21-17-37-42(19-21)23-11-14-45-15-12-23/h4,7-10,16-19,22-23H,5-6,11-15,20,35H2,1-3H3,(H,36,38,39)/t22-/m0/s1
InChIKeyFCGYMZLLTAOVLF-QFIPXVFZSA-N
MW614.73 g/mol
LogP4.88
Rot. Bonds8

About 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide

6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide (PubChem CID 172626455) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
PubChem CID172626455
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)N(C)C
InChIInChI=1S/C33H39FN8O3/c1-40(2)33(43)24-9-10-29(39-32(24)31-26(34)7-4-8-28(31)44-3)38-30-16-27(41-13-5-6-22(35)20-41)25(18-36-30)21-17-37-42(19-21)23-11-14-45-15-12-23/h4,7-10,16-19,22-23H,5-6,11-15,20,35H2,1-3H3,(H,36,38,39)/t22-/m0/s1
InChIKeyFCGYMZLLTAOVLF-QFIPXVFZSA-N
XLogP4.88
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide (CID 172626455) is 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C4CCOCC4)c3)cn2)ccc1C(=O)N(C)C.
What is the InChIKey of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is FCGYMZLLTAOVLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-40(2)33(43)24-9-10-29(39-32(24)31-26(34)7-4-8-28(31)44-3)38-30-16-27(41-13-5-6-22(35)20-41)25(18-36-30)21-17-37-42(19-21)23-11-14-45-15-12-23/h4,7-10,16-19,22-23H,5-6,11-15,20,35H2,1-3H3,(H,36,38,39)/t22-/m0/s1.
What are the key properties of 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide?
6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 172626455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).