N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide

C31H29F2N7O4S — CID 146309983

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(CO)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H29F2N7O4S/c1-18-5-7-23(8-6-18)45(43,44)40-16-25(24-12-20(32)14-36-30(24)40)28-35-15-26(33)29(39-28)37-21-3-2-4-22(13-21)38-31(42)27-11-19(17-41)9-10-34-27/h5-12,14-16,21-22,41H,2-4,13,17H2,1H3,(H,38,42)(H,35,37,39)/t21-,22+/m0/s1
InChIKeyQBRKKACYYFOSMX-FCHUYYIVSA-N
MW633.68 g/mol
LogP4.36
Rot. Bonds8

About N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 146309983) has the molecular formula C31H29F2N7O4S and a molecular weight of 633.68 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide
PubChem CID146309983
Molecular FormulaC31H29F2N7O4S
Molecular Weight633.68 g/mol
Exact Mass633.20
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(CO)ccn5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H29F2N7O4S/c1-18-5-7-23(8-6-18)45(43,44)40-16-25(24-12-20(32)14-36-30(24)40)28-35-15-26(33)29(39-28)37-21-3-2-4-22(13-21)38-31(42)27-11-19(17-41)9-10-34-27/h5-12,14-16,21-22,41H,2-4,13,17H2,1H3,(H,38,42)(H,35,37,39)/t21-,22+/m0/s1
InChIKeyQBRKKACYYFOSMX-FCHUYYIVSA-N
XLogP4.36
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.68
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide (CID 146309983) is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cc(CO)ccn5)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide?
The InChIKey is QBRKKACYYFOSMX-FCHUYYIVSA-N. The full InChI is InChI=1S/C31H29F2N7O4S/c1-18-5-7-23(8-6-18)45(43,44)40-16-25(24-12-20(32)14-36-30(24)40)28-35-15-26(33)29(39-28)37-21-3-2-4-22(13-21)38-31(42)27-11-19(17-41)9-10-34-27/h5-12,14-16,21-22,41H,2-4,13,17H2,1H3,(H,38,42)(H,35,37,39)/t21-,22+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 633.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-4-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 146309983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).