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

C18H17F4N7O — CID 59422269

IUPAC(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H17F4N7O/c19-12-7-26-15(11-6-25-14-10(11)2-1-3-24-14)28-16(12)29-5-4-23-8-13(29)17(30)27-9-18(20,21)22/h1-3,6-7,13,23H,4-5,8-9H2,(H,24,25)(H,27,30)/t13-/m0/s1
InChIKeyMPOKNYGTOKISFY-ZDUSSCGKSA-N
MW423.37 g/mol
LogP1.62
Rot. Bonds4

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

(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422269) has the molecular formula C18H17F4N7O and a molecular weight of 423.37 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59422269
Molecular FormulaC18H17F4N7O
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Name(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C18H17F4N7O/c19-12-7-26-15(11-6-25-14-10(11)2-1-3-24-14)28-16(12)29-5-4-23-8-13(29)17(30)27-9-18(20,21)22/h1-3,6-7,13,23H,4-5,8-9H2,(H,24,25)(H,27,30)/t13-/m0/s1
InChIKeyMPOKNYGTOKISFY-ZDUSSCGKSA-N
XLogP1.62
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422269) is (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is MPOKNYGTOKISFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F4N7O/c19-12-7-26-15(11-6-25-14-10(11)2-1-3-24-14)28-16(12)29-5-4-23-8-13(29)17(30)27-9-18(20,21)22/h1-3,6-7,13,23H,4-5,8-9H2,(H,24,25)(H,27,30)/t13-/m0/s1.
What are the key properties of (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59422269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).