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

C18H16ClF4N7O — CID 24884844

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF4N7O/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31)/t13-/m0/s1
InChIKeyLPVQULXXXDRJNN-ZDUSSCGKSA-N
MW457.82 g/mol
LogP2.27
Rot. Bonds4

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

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24884844) has the molecular formula C18H16ClF4N7O and a molecular weight of 457.82 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID24884844
Molecular FormulaC18H16ClF4N7O
Molecular Weight457.82 g/mol
Exact Mass457.10
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF4N7O/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31)/t13-/m0/s1
InChIKeyLPVQULXXXDRJNN-ZDUSSCGKSA-N
XLogP2.27
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24884844) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is LPVQULXXXDRJNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClF4N7O/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 457.82 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24884844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).