(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid

C25H29FN8O4S — CID 175135884

IUPAC(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
SMILESCCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)cn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1
InChIInChI=1S/C25H29FN8O4S/c1-4-33-12-17(11-27-33)28-24-30-22(29-20-14-32(25(35)36)10-9-16(20)3)21-19(26)13-34(23(21)31-24)39(37,38)18-7-5-15(2)6-8-18/h5-8,11-13,16,20H,4,9-10,14H2,1-3H3,(H,35,36)(H2,28,29,30,31)/t16-,20+/m1/s1
InChIKeyMFONGYCQCOJMKK-UZLBHIALSA-N
MW556.62 g/mol
LogP3.88
Rot. Bonds7

About (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid

(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid (PubChem CID 175135884) has the molecular formula C25H29FN8O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
PubChem CID175135884
Molecular FormulaC25H29FN8O4S
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid
SMILESCCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)cn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1
InChIInChI=1S/C25H29FN8O4S/c1-4-33-12-17(11-27-33)28-24-30-22(29-20-14-32(25(35)36)10-9-16(20)3)21-19(26)13-34(23(21)31-24)39(37,38)18-7-5-15(2)6-8-18/h5-8,11-13,16,20H,4,9-10,14H2,1-3H3,(H,35,36)(H2,28,29,30,31)/t16-,20+/m1/s1
InChIKeyMFONGYCQCOJMKK-UZLBHIALSA-N
XLogP3.88
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid (CID 175135884) is (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid is CCn1cc(Nc2nc(N[C@H]3CN(C(=O)O)CC[C@H]3C)c3c(F)cn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1.
What is the InChIKey of (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid?
The InChIKey is MFONGYCQCOJMKK-UZLBHIALSA-N. The full InChI is InChI=1S/C25H29FN8O4S/c1-4-33-12-17(11-27-33)28-24-30-22(29-20-14-32(25(35)36)10-9-16(20)3)21-19(26)13-34(23(21)31-24)39(37,38)18-7-5-15(2)6-8-18/h5-8,11-13,16,20H,4,9-10,14H2,1-3H3,(H,35,36)(H2,28,29,30,31)/t16-,20+/m1/s1.
What are the key properties of (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid?
(3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175135884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).