3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid

C23H24F2N4O4 — CID 58057900

IUPAC3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESCC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(C(=O)O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H24F2N4O4/c1-13(2)33-23(32)28-7-5-16(6-8-28)29-11-18(25)20-19(26-12-27-21(20)29)10-14-3-4-15(22(30)31)9-17(14)24/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,30,31)
InChIKeyWDZVRODNZNBMCR-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.18
Rot. Bonds5

About 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid

3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 58057900) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID58057900
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESCC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(C(=O)O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H24F2N4O4/c1-13(2)33-23(32)28-7-5-16(6-8-28)29-11-18(25)20-19(26-12-27-21(20)29)10-14-3-4-15(22(30)31)9-17(14)24/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,30,31)
InChIKeyWDZVRODNZNBMCR-UHFFFAOYSA-N
XLogP4.18
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
CID 58057719
3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 66663971
[3-fluoro-4-[[5-fluoro-7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58057870
[3-fluoro-4-[[5-fluoro-7-[1-(2-propyltetrazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58057839
4-[[7-[1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-fluoro-N,N-dimethylbenzamide
CID 58057778
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
CID 58057736
3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58057802
3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
CID 58057762
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate
CID 58270340
4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 56645171
2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 67384385

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (CID 58057900) is 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is CC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(C(=O)O)cc4F)ncnc32)CC1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is WDZVRODNZNBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-13(2)33-23(32)28-7-5-16(6-8-28)29-11-18(25)20-19(26-12-27-21(20)29)10-14-3-4-15(22(30)31)9-17(14)24/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,30,31).
What are the key properties of 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 58057900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).