(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

C19H17ClF4N6O — CID 24888020

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c20-10-5-11-12(7-26-15(11)25-6-10)16-27-8-13(21)17(29-16)30-4-2-1-3-14(30)18(31)28-9-19(22,23)24/h5-8,14H,1-4,9H2,(H,25,26)(H,28,31)/t14-/m1/s1
InChIKeyJKULYCNEYPFRQL-CQSZACIVSA-N
MW456.83 g/mol
LogP3.85
Rot. Bonds4

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (PubChem CID 24888020) has the molecular formula C19H17ClF4N6O and a molecular weight of 456.83 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
PubChem CID24888020
Molecular FormulaC19H17ClF4N6O
Molecular Weight456.83 g/mol
Exact Mass456.11
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c20-10-5-11-12(7-26-15(11)25-6-10)16-27-8-13(21)17(29-16)30-4-2-1-3-14(30)18(31)28-9-19(22,23)24/h5-8,14H,1-4,9H2,(H,25,26)(H,28,31)/t14-/m1/s1
InChIKeyJKULYCNEYPFRQL-CQSZACIVSA-N
XLogP3.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (CID 24888020) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The InChIKey is JKULYCNEYPFRQL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17ClF4N6O/c20-10-5-11-12(7-26-15(11)25-6-10)16-27-8-13(21)17(29-16)30-4-2-1-3-14(30)18(31)28-9-19(22,23)24/h5-8,14H,1-4,9H2,(H,25,26)(H,28,31)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide has a molecular weight of 456.83 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is sourced from PubChem (CID 24888020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).