N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide

C27H33ClN6O — CID 87191852

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1C1CCCC1
InChIInChI=1S/C27H33ClN6O/c28-24-14-17(22-16-30-26-21(22)6-3-12-29-26)15-25(33-24)31-18-7-9-19(10-8-18)32-27(35)23-11-13-34(23)20-4-1-2-5-20/h3,6,12,14-16,18-20,23H,1-2,4-5,7-11,13H2,(H,29,30)(H,31,33)(H,32,35)
InChIKeyKYEXCCFNASGQMG-UHFFFAOYSA-N
MW493.06 g/mol
LogP5.13
Rot. Bonds6

About N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide (PubChem CID 87191852) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide
PubChem CID87191852
Molecular FormulaC27H33ClN6O
Molecular Weight493.06 g/mol
Exact Mass492.24
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide
SMILESO=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1C1CCCC1
InChIInChI=1S/C27H33ClN6O/c28-24-14-17(22-16-30-26-21(22)6-3-12-29-26)15-25(33-24)31-18-7-9-19(10-8-18)32-27(35)23-11-13-34(23)20-4-1-2-5-20/h3,6,12,14-16,18-20,23H,1-2,4-5,7-11,13H2,(H,29,30)(H,31,33)(H,32,35)
InChIKeyKYEXCCFNASGQMG-UHFFFAOYSA-N
XLogP5.13
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.06
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide (CID 87191852) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide is O=C(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)C1CCN1C1CCCC1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide?
The InChIKey is KYEXCCFNASGQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O/c28-24-14-17(22-16-30-26-21(22)6-3-12-29-26)15-25(33-24)31-18-7-9-19(10-8-18)32-27(35)23-11-13-34(23)20-4-1-2-5-20/h3,6,12,14-16,18-20,23H,1-2,4-5,7-11,13H2,(H,29,30)(H,31,33)(H,32,35).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide has a molecular weight of 493.06 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1-cyclopentylazetidine-2-carboxamide is sourced from PubChem (CID 87191852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).