[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C17H14ClF3N4O — CID 58897047

IUPAC[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2c(Cl)cnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H14ClF3N4O/c18-11-8-24-15-10(3-4-22-15)14(11)9-6-12(23-7-9)16(26)25-5-1-2-13(25)17(19,20)21/h3-4,6-8,13,23H,1-2,5H2,(H,22,24)
InChIKeyWYBMASFGIMRHTN-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.38
Rot. Bonds2

About [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 58897047) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID58897047
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2c(Cl)cnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H14ClF3N4O/c18-11-8-24-15-10(3-4-22-15)14(11)9-6-12(23-7-9)16(26)25-5-1-2-13(25)17(19,20)21/h3-4,6-8,13,23H,1-2,5H2,(H,22,24)
InChIKeyWYBMASFGIMRHTN-UHFFFAOYSA-N
XLogP4.38
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 58897047) is [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(-c2c(Cl)cnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F.
What is the InChIKey of [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WYBMASFGIMRHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c18-11-8-24-15-10(3-4-22-15)14(11)9-6-12(23-7-9)16(26)25-5-1-2-13(25)17(19,20)21/h3-4,6-8,13,23H,1-2,5H2,(H,22,24).
What are the key properties of [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 382.77 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58897047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).