5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide

C19H21ClFN5O — CID 123942045

IUPAC5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncnc3[nH]ccc23)CC1)C1C=CC(F)=C(Cl)C1
InChIInChI=1S/C19H21ClFN5O/c20-15-9-11(1-6-16(15)21)19(27)26-13-4-2-12(3-5-13)25-18-14-7-8-22-17(14)23-10-24-18/h1,6-8,10-13H,2-5,9H2,(H,26,27)(H2,22,23,24,25)
InChIKeyBHXJOQRULXKOML-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.79
Rot. Bonds4

About 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide

5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 123942045) has the molecular formula C19H21ClFN5O and a molecular weight of 389.86 g/mol. Its IUPAC name is 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID123942045
Molecular FormulaC19H21ClFN5O
Molecular Weight389.86 g/mol
Exact Mass389.14
IUPAC Name5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(NC1CCC(Nc2ncnc3[nH]ccc23)CC1)C1C=CC(F)=C(Cl)C1
InChIInChI=1S/C19H21ClFN5O/c20-15-9-11(1-6-16(15)21)19(27)26-13-4-2-12(3-5-13)25-18-14-7-8-22-17(14)23-10-24-18/h1,6-8,10-13H,2-5,9H2,(H,26,27)(H2,22,23,24,25)
InChIKeyBHXJOQRULXKOML-UHFFFAOYSA-N
XLogP3.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide 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 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide (CID 123942045) is 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide is O=C(NC1CCC(Nc2ncnc3[nH]ccc23)CC1)C1C=CC(F)=C(Cl)C1.
What is the InChIKey of 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is BHXJOQRULXKOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O/c20-15-9-11(1-6-16(15)21)19(27)26-13-4-2-12(3-5-13)25-18-14-7-8-22-17(14)23-10-24-18/h1,6-8,10-13H,2-5,9H2,(H,26,27)(H2,22,23,24,25).
What are the key properties of 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide?
5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 123942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).