(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H16F4N6O — CID 59422153

IUPAC(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H16F4N6O/c19-12-8-25-15(11-7-24-14-10(11)3-1-5-23-14)27-16(12)28-6-2-4-13(28)17(29)26-9-18(20,21)22/h1,3,5,7-8,13H,2,4,6,9H2,(H,23,24)(H,26,29)/t13-/m1/s1
InChIKeySSPOJOHIGFMFQM-CYBMUJFWSA-N
MW408.36 g/mol
LogP2.81
Rot. Bonds4

About (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422153) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422153
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H16F4N6O/c19-12-8-25-15(11-7-24-14-10(11)3-1-5-23-14)27-16(12)28-6-2-4-13(28)17(29)26-9-18(20,21)22/h1,3,5,7-8,13H,2,4,6,9H2,(H,23,24)(H,26,29)/t13-/m1/s1
InChIKeySSPOJOHIGFMFQM-CYBMUJFWSA-N
XLogP2.81
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422153) is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is SSPOJOHIGFMFQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16F4N6O/c19-12-8-25-15(11-7-24-14-10(11)3-1-5-23-14)27-16(12)28-6-2-4-13(28)17(29)26-9-18(20,21)22/h1,3,5,7-8,13H,2,4,6,9H2,(H,23,24)(H,26,29)/t13-/m1/s1.
What are the key properties of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 408.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).