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

C21H24F3N3O2 — CID 68799283

IUPAC1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CF)CC(O)(CF)NCc1cc2ccncc2[nH]1
InChIInChI=1S/C21H24F3N3O2/c1-20(12-22,17-8-15(24)3-4-19(17)29-2)11-21(28,13-23)26-9-16-7-14-5-6-25-10-18(14)27-16/h3-8,10,26-28H,9,11-13H2,1-2H3
InChIKeyBFWQTNUKUWDOIZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.78
Rot. Bonds9

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

1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol (PubChem CID 68799283) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol.

Molecular Properties

Compound Name1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
PubChem CID68799283
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(CF)CC(O)(CF)NCc1cc2ccncc2[nH]1
InChIInChI=1S/C21H24F3N3O2/c1-20(12-22,17-8-15(24)3-4-19(17)29-2)11-21(28,13-23)26-9-16-7-14-5-6-25-10-18(14)27-16/h3-8,10,26-28H,9,11-13H2,1-2H3
InChIKeyBFWQTNUKUWDOIZ-UHFFFAOYSA-N
XLogP3.78
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The IUPAC name of 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol (CID 68799283) is 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol.
What is the SMILES notation for 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The canonical SMILES for 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol is COc1ccc(F)cc1C(C)(CF)CC(O)(CF)NCc1cc2ccncc2[nH]1.
What is the InChIKey of 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
The InChIKey is BFWQTNUKUWDOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-20(12-22,17-8-15(24)3-4-19(17)29-2)11-21(28,13-23)26-9-16-7-14-5-6-25-10-18(14)27-16/h3-8,10,26-28H,9,11-13H2,1-2H3.
What are the key properties of 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol?
1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol has a molecular weight of 407.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol is sourced from PubChem (CID 68799283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).