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

C18H16F4N6O — CID 58896846

IUPAC(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2ccnc3[nH]ccc23)ncc1F
InChIInChI=1S/C18H16F4N6O/c19-12-8-25-15(11-4-6-24-14-10(11)3-5-23-14)27-16(12)28-7-1-2-13(28)17(29)26-9-18(20,21)22/h3-6,8,13H,1-2,7,9H2,(H,23,24)(H,26,29)/t13-/m0/s1
InChIKeyPNFMVXKJZALBPX-ZDUSSCGKSA-N
MW408.36 g/mol
LogP2.81
Rot. Bonds4

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

(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 58896846) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID58896846
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2ccnc3[nH]ccc23)ncc1F
InChIInChI=1S/C18H16F4N6O/c19-12-8-25-15(11-4-6-24-14-10(11)3-5-23-14)27-16(12)28-7-1-2-13(28)17(29)26-9-18(20,21)22/h3-6,8,13H,1-2,7,9H2,(H,23,24)(H,26,29)/t13-/m0/s1
InChIKeyPNFMVXKJZALBPX-ZDUSSCGKSA-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 (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-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 (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 58896846) is (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2ccnc3[nH]ccc23)ncc1F.
What is the InChIKey of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is PNFMVXKJZALBPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F4N6O/c19-12-8-25-15(11-4-6-24-14-10(11)3-5-23-14)27-16(12)28-7-1-2-13(28)17(29)26-9-18(20,21)22/h3-6,8,13H,1-2,7,9H2,(H,23,24)(H,26,29)/t13-/m0/s1.
What are the key properties of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-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 (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58896846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).