(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol

C24H31FN2O — CID 90654508

IUPAC(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
SMILESCc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIInChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m1/s1
InChIKeyCFDUSNZVLMAHPE-XMMPIXPASA-N
MW382.52 g/mol
LogP5.70
Rot. Bonds5

About (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol

(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol (PubChem CID 90654508) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol.

Molecular Properties

Compound Name(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
PubChem CID90654508
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
SMILESCc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIInChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m1/s1
InChIKeyCFDUSNZVLMAHPE-XMMPIXPASA-N
XLogP5.70
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl(2-{2-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl}ethyl)amine, 21
CID 71463519
[3-benzyl-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 16191650
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 11327284
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-d]pyridazin-2-ylmethyl)pentan-2-ol
CID 11474917
1,1,1-Trifluoro-4-(2-methyl-5-fluorophenyl)-4-methyl-2-[(5H-pyrrolo[3,2-c]pyridazine-6-yl)methyl]-2-pentanol
CID 11538472
1,1,1-Trifluoro-4-(3-fluorophenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]-pyridin-2-ylmethyl)pentan-2-ol
CID 11559947
1,1,1-trifluoro-4-methyl-4-phenyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11588584
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11661172
5-(5-fluoro-2-methoxyphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11696959
2-cyclopropyl-4-(5-fluoro-2-methylphenyl)-4-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)pentan-2-ol
CID 11710364
1,1,1-Trifluoro-4-(2-methyl-5-fluorophenyl)-4-methyl-2-[(5H-pyrrolo[3,2-d]pyrimidine-6-yl)methyl]-2-pentanol
CID 11710962
(R)-1,1,1-Trifluoro-4-(2-methyl-5-fluorophenyl)-4-methyl-2-[(5H-pyrrolo[3,2-d]pyrimidine-6-yl)methyl]-2-pentanol
CID 44251606

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol?
The IUPAC name of (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol (CID 90654508) is (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol.
What is the SMILES notation for (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol?
The canonical SMILES for (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol is Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C.
What is the InChIKey of (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol?
The InChIKey is CFDUSNZVLMAHPE-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m1/s1.
What are the key properties of (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol?
(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol has a molecular weight of 382.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol is sourced from PubChem (CID 90654508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).