1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol

C22H18F3N3O — CID 58087511

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
SMILESOC(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13,20,29H,5,9H2,(H,26,28)
InChIKeyYRPDKVPNJBVVKI-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.84
Rot. Bonds5

About 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol

1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol (PubChem CID 58087511) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
PubChem CID58087511
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol
SMILESOC(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13,20,29H,5,9H2,(H,26,28)
InChIKeyYRPDKVPNJBVVKI-UHFFFAOYSA-N
XLogP4.84
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 117803897
2-amino-4-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 129320519
(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162669809
1-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclohexan-1-ol
CID 44142365
3-(4-Piperidin-1-ylmethyl-phenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole-6-methanol
CID 58266664
12-[4-(Hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266769
6-[(4-hydroxycyclohexyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonitrile
CID 66888114
4-[[6-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexan-1-ol
CID 66888458
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylpyrrolidin-3-yl)methanol
CID 146274751
1-[3-[7-[5-(Hydroxymethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547307
(1H-Pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 43156197
Csf1R-IN-15
CID 168069186

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol (CID 58087511) is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol is OC(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
The InChIKey is YRPDKVPNJBVVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13,20,29H,5,9H2,(H,26,28).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol?
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol has a molecular weight of 397.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanol is sourced from PubChem (CID 58087511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).