4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide

C23H19ClF3N5O — CID 164620019

IUPAC4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide
SMILESO=C(NC1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF3N5O/c24-15-4-2-14(3-5-15)20(33)31-22(10-1-11-22)18-7-6-17-16(29-18)9-13-32(17)19-8-12-28-21(30-19)23(25,26)27/h2-8,12H,1,9-11,13H2,(H,31,33)
InChIKeyVGGFGUBBSFESIW-UHFFFAOYSA-N
MW473.89 g/mol
LogP5.05
Rot. Bonds4

About 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide

4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide (PubChem CID 164620019) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide
PubChem CID164620019
Molecular FormulaC23H19ClF3N5O
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide
SMILESO=C(NC1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF3N5O/c24-15-4-2-14(3-5-15)20(33)31-22(10-1-11-22)18-7-6-17-16(29-18)9-13-32(17)19-8-12-28-21(30-19)23(25,26)27/h2-8,12H,1,9-11,13H2,(H,31,33)
InChIKeyVGGFGUBBSFESIW-UHFFFAOYSA-N
XLogP5.05
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide (CID 164620019) is 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide is O=C(NC1(c2ccc3c(n2)CCN3c2ccnc(C(F)(F)F)n2)CCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide?
The InChIKey is VGGFGUBBSFESIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c24-15-4-2-14(3-5-15)20(33)31-22(10-1-11-22)18-7-6-17-16(29-18)9-13-32(17)19-8-12-28-21(30-19)23(25,26)27/h2-8,12H,1,9-11,13H2,(H,31,33).
What are the key properties of 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide?
4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide has a molecular weight of 473.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]benzamide is sourced from PubChem (CID 164620019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).