(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone

C25H18ClF3N2O3 — CID 24953082

IUPAC(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1cccc(OCc2c(F)cc(F)cc2F)c1OCC1CC1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C25H18ClF3N2O3/c26-14-6-17-18(10-31-25(17)30-9-14)23(32)16-2-1-3-22(24(16)34-11-13-4-5-13)33-12-19-20(28)7-15(27)8-21(19)29/h1-3,6-10,13H,4-5,11-12H2,(H,30,31)
InChIKeyIECJQXYPVZVCJZ-UHFFFAOYSA-N
MW486.88 g/mol
LogP6.23
Rot. Bonds8

About (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone (PubChem CID 24953082) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone
PubChem CID24953082
Molecular FormulaC25H18ClF3N2O3
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1cccc(OCc2c(F)cc(F)cc2F)c1OCC1CC1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C25H18ClF3N2O3/c26-14-6-17-18(10-31-25(17)30-9-14)23(32)16-2-1-3-22(24(16)34-11-13-4-5-13)33-12-19-20(28)7-15(27)8-21(19)29/h1-3,6-10,13H,4-5,11-12H2,(H,30,31)
InChIKeyIECJQXYPVZVCJZ-UHFFFAOYSA-N
XLogP6.23
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone?
The IUPAC name of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone (CID 24953082) is (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone.
What is the SMILES notation for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone?
The canonical SMILES for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone is O=C(c1cccc(OCc2c(F)cc(F)cc2F)c1OCC1CC1)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone?
The InChIKey is IECJQXYPVZVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c26-14-6-17-18(10-31-25(17)30-9-14)23(32)16-2-1-3-22(24(16)34-11-13-4-5-13)33-12-19-20(28)7-15(27)8-21(19)29/h1-3,6-10,13H,4-5,11-12H2,(H,30,31).
What are the key properties of (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone?
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone has a molecular weight of 486.88 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(cyclopropylmethoxy)-3-[(2,4,6-trifluorophenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 24953082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).