[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C25H22ClF4N7O — CID 71205832

IUPAC[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)ncc1Cl)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H22ClF4N7O/c26-19-9-32-21(25(28,29)30)7-18(19)24(38)35-5-2-15(3-6-35)36-12-16(13-36)37-11-14(8-34-37)22-17-1-4-31-23(17)33-10-20(22)27/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,31,33)
InChIKeyYEYPDSCZYYLLIG-UHFFFAOYSA-N
MW547.94 g/mol
LogP4.79
Rot. Bonds4

About [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205832) has the molecular formula C25H22ClF4N7O and a molecular weight of 547.94 g/mol. Its IUPAC name is [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205832
Molecular FormulaC25H22ClF4N7O
Molecular Weight547.94 g/mol
Exact Mass547.15
IUPAC Name[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)ncc1Cl)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H22ClF4N7O/c26-19-9-32-21(25(28,29)30)7-18(19)24(38)35-5-2-15(3-6-35)36-12-16(13-36)37-11-14(8-34-37)22-17-1-4-31-23(17)33-10-20(22)27/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,31,33)
InChIKeyYEYPDSCZYYLLIG-UHFFFAOYSA-N
XLogP4.79
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205832) is [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)ncc1Cl)N1CCC(N2CC(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is YEYPDSCZYYLLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O/c26-19-9-32-21(25(28,29)30)7-18(19)24(38)35-5-2-15(3-6-35)36-12-16(13-36)37-11-14(8-34-37)22-17-1-4-31-23(17)33-10-20(22)27/h1,4,7-11,15-16H,2-3,5-6,12-13H2,(H,31,33).
What are the key properties of [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 547.94 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).