4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile

C24H22ClFN8O — CID 67055050

IUPAC4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C24H22ClFN8O/c25-17-11-20(26)22(29-12-17)24(35)33-9-7-32(8-10-33)14-18(1-4-27)34-6-3-16(13-34)21-19-2-5-28-23(19)31-15-30-21/h2-3,5-6,11-13,15,18H,1,7-10,14H2,(H,28,30,31)
InChIKeyKBLMSVNWQTZAJE-UHFFFAOYSA-N
MW492.95 g/mol
LogP3.53
Rot. Bonds6

About 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile

4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (PubChem CID 67055050) has the molecular formula C24H22ClFN8O and a molecular weight of 492.95 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
PubChem CID67055050
Molecular FormulaC24H22ClFN8O
Molecular Weight492.95 g/mol
Exact Mass492.16
IUPAC Name4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESN#CCC(CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C24H22ClFN8O/c25-17-11-20(26)22(29-12-17)24(35)33-9-7-32(8-10-33)14-18(1-4-27)34-6-3-16(13-34)21-19-2-5-28-23(19)31-15-30-21/h2-3,5-6,11-13,15,18H,1,7-10,14H2,(H,28,30,31)
InChIKeyKBLMSVNWQTZAJE-UHFFFAOYSA-N
XLogP3.53
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile 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 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The IUPAC name of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (CID 67055050) is 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is N#CCC(CN1CCN(C(=O)c2ncc(Cl)cc2F)CC1)n1ccc(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The InChIKey is KBLMSVNWQTZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN8O/c25-17-11-20(26)22(29-12-17)24(35)33-9-7-32(8-10-33)14-18(1-4-27)34-6-3-16(13-34)21-19-2-5-28-23(19)31-15-30-21/h2-3,5-6,11-13,15,18H,1,7-10,14H2,(H,28,30,31).
What are the key properties of 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile has a molecular weight of 492.95 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-fluoropyridine-2-carbonyl)piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 67055050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).