2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol

C24H30FN3O2 — CID 67215876

IUPAC2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc2ccncc2[nH]1)C1CCC1
InChIInChI=1S/C24H30FN3O2/c1-23(2,19-12-18(25)7-8-21(19)30-3)14-24(29,17-5-4-6-17)15-27-22-11-16-9-10-26-13-20(16)28-22/h7-13,17,27-29H,4-6,14-15H2,1-3H3
InChIKeyKAIBXQWOLKIUQI-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.02
Rot. Bonds8

About 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol

2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol (PubChem CID 67215876) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol.

Molecular Properties

Compound Name2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol
PubChem CID67215876
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc2ccncc2[nH]1)C1CCC1
InChIInChI=1S/C24H30FN3O2/c1-23(2,19-12-18(25)7-8-21(19)30-3)14-24(29,17-5-4-6-17)15-27-22-11-16-9-10-26-13-20(16)28-22/h7-13,17,27-29H,4-6,14-15H2,1-3H3
InChIKeyKAIBXQWOLKIUQI-UHFFFAOYSA-N
XLogP5.02
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol?
The IUPAC name of 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol (CID 67215876) is 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol.
What is the SMILES notation for 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol?
The canonical SMILES for 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc2ccncc2[nH]1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol?
The InChIKey is KAIBXQWOLKIUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-23(2,19-12-18(25)7-8-21(19)30-3)14-24(29,17-5-4-6-17)15-27-22-11-16-9-10-26-13-20(16)28-22/h7-13,17,27-29H,4-6,14-15H2,1-3H3.
What are the key properties of 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol?
2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol has a molecular weight of 411.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol is sourced from PubChem (CID 67215876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).