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

C32H30F2N6O4S — CID 146309959

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cccc(CO)c5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C32H30F2N6O4S/c1-19-8-10-25(11-9-19)45(43,44)40-17-27(26-13-22(33)15-36-31(26)40)29-35-16-28(34)30(39-29)37-23-6-3-7-24(14-23)38-32(42)21-5-2-4-20(12-21)18-41/h2,4-5,8-13,15-17,23-24,41H,3,6-7,14,18H2,1H3,(H,38,42)(H,35,37,39)/t23-,24+/m0/s1
InChIKeyPWKUGZXEVUKGJK-BJKOFHAPSA-N
MW632.69 g/mol
LogP4.96
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]-3-(hydroxymethyl)benzamide

N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)benzamide (PubChem CID 146309959) has the molecular formula C32H30F2N6O4S and a molecular weight of 632.69 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]-3-(hydroxymethyl)benzamide.

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]-3-(hydroxymethyl)benzamide
PubChem CID146309959
Molecular FormulaC32H30F2N6O4S
Molecular Weight632.69 g/mol
Exact Mass632.20
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]-3-(hydroxymethyl)benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cccc(CO)c5)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C32H30F2N6O4S/c1-19-8-10-25(11-9-19)45(43,44)40-17-27(26-13-22(33)15-36-31(26)40)29-35-16-28(34)30(39-29)37-23-6-3-7-24(14-23)38-32(42)21-5-2-4-20(12-21)18-41/h2,4-5,8-13,15-17,23-24,41H,3,6-7,14,18H2,1H3,(H,38,42)(H,35,37,39)/t23-,24+/m0/s1
InChIKeyPWKUGZXEVUKGJK-BJKOFHAPSA-N
XLogP4.96
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-3-(hydroxymethyl)benzamide?
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]-3-(hydroxymethyl)benzamide (CID 146309959) 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]-3-(hydroxymethyl)benzamide.
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]-3-(hydroxymethyl)benzamide?
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]-3-(hydroxymethyl)benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cccc(CO)c5)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]-3-(hydroxymethyl)benzamide?
The InChIKey is PWKUGZXEVUKGJK-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H30F2N6O4S/c1-19-8-10-25(11-9-19)45(43,44)40-17-27(26-13-22(33)15-36-31(26)40)29-35-16-28(34)30(39-29)37-23-6-3-7-24(14-23)38-32(42)21-5-2-4-20(12-21)18-41/h2,4-5,8-13,15-17,23-24,41H,3,6-7,14,18H2,1H3,(H,38,42)(H,35,37,39)/t23-,24+/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]-3-(hydroxymethyl)benzamide?
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]-3-(hydroxymethyl)benzamide has a molecular weight of 632.69 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 146309959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).