trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C26H25ClFN5O4S — CID 174980777

IUPACtrans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](C)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C26H25ClFN5O4S/c1-15-5-7-18(8-6-15)38(36,37)33-14-20(19-10-16(27)12-30-24(19)33)22-29-13-21(28)23(32-22)31-17-4-3-9-26(2,11-17)25(34)35/h5-8,10,12-14,17H,3-4,9,11H2,1-2H3,(H,34,35)(H,29,31,32)/t17-,26+/m0/s1
InChIKeyHVGPBXNFJJHXJR-MRDQGFSESA-N
MW558.04 g/mol
LogP5.28
Rot. Bonds6

About trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 174980777) has the molecular formula C26H25ClFN5O4S and a molecular weight of 558.04 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID174980777
Molecular FormulaC26H25ClFN5O4S
Molecular Weight558.04 g/mol
Exact Mass557.13
IUPAC Nametrans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](C)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C26H25ClFN5O4S/c1-15-5-7-18(8-6-15)38(36,37)33-14-20(19-10-16(27)12-30-24(19)33)22-29-13-21(28)23(32-22)31-17-4-3-9-26(2,11-17)25(34)35/h5-8,10,12-14,17H,3-4,9,11H2,1-2H3,(H,34,35)(H,29,31,32)/t17-,26+/m0/s1
InChIKeyHVGPBXNFJJHXJR-MRDQGFSESA-N
XLogP5.28
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 174980777) is trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](C)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is HVGPBXNFJJHXJR-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25ClFN5O4S/c1-15-5-7-18(8-6-15)38(36,37)33-14-20(19-10-16(27)12-30-24(19)33)22-29-13-21(28)23(32-22)31-17-4-3-9-26(2,11-17)25(34)35/h5-8,10,12-14,17H,3-4,9,11H2,1-2H3,(H,34,35)(H,29,31,32)/t17-,26+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 558.04 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174980777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).