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

C19H19F3N6O — CID 58897106

IUPAC(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccnc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)11-26-18(29)14-3-1-2-10-28(14)15-6-9-25-17(27-15)13-5-8-24-16-12(13)4-7-23-16/h4-9,14H,1-3,10-11H2,(H,23,24)(H,26,29)/t14-/m1/s1
InChIKeyLZNBHRCBCUEYON-CQSZACIVSA-N
MW404.40 g/mol
LogP3.06
Rot. Bonds4

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

(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (PubChem CID 58897106) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
PubChem CID58897106
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccnc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)11-26-18(29)14-3-1-2-10-28(14)15-6-9-25-17(27-15)13-5-8-24-16-12(13)4-7-23-16/h4-9,14H,1-3,10-11H2,(H,23,24)(H,26,29)/t14-/m1/s1
InChIKeyLZNBHRCBCUEYON-CQSZACIVSA-N
XLogP3.06
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide (CID 58897106) is (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCCN1c1ccnc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
The InChIKey is LZNBHRCBCUEYON-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19F3N6O/c20-19(21,22)11-26-18(29)14-3-1-2-10-28(14)15-6-9-25-17(27-15)13-5-8-24-16-12(13)4-7-23-16/h4-9,14H,1-3,10-11H2,(H,23,24)(H,26,29)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide?
(2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide is sourced from PubChem (CID 58897106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).