cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid

C24H26ClFN6O3 — CID 90150798

IUPACcis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCC[C@@H](CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)C1
InChIInChI=1S/C24H26ClFN6O3/c25-16-7-17-18(10-29-20(17)28-9-16)21-30-11-19(26)22(31-21)27-8-13-2-1-5-32(12-13)23(33)14-3-4-15(6-14)24(34)35/h7,9-11,13-15H,1-6,8,12H2,(H,28,29)(H,34,35)(H,27,30,31)/t13-,14+,15-/m0/s1
InChIKeyYNAXRCDAKSXTNP-ZNMIVQPWSA-N
MW500.96 g/mol
LogP3.96
Rot. Bonds6

About cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 90150798) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID90150798
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Namecis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCC[C@@H](CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)C1
InChIInChI=1S/C24H26ClFN6O3/c25-16-7-17-18(10-29-20(17)28-9-16)21-30-11-19(26)22(31-21)27-8-13-2-1-5-32(12-13)23(33)14-3-4-15(6-14)24(34)35/h7,9-11,13-15H,1-6,8,12H2,(H,28,29)(H,34,35)(H,27,30,31)/t13-,14+,15-/m0/s1
InChIKeyYNAXRCDAKSXTNP-ZNMIVQPWSA-N
XLogP3.96
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 90150798) is cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)N2CCC[C@@H](CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)C1.
What is the InChIKey of cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is YNAXRCDAKSXTNP-ZNMIVQPWSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c25-16-7-17-18(10-29-20(17)28-9-16)21-30-11-19(26)22(31-21)27-8-13-2-1-5-32(12-13)23(33)14-3-4-15(6-14)24(34)35/h7,9-11,13-15H,1-6,8,12H2,(H,28,29)(H,34,35)(H,27,30,31)/t13-,14+,15-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).