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

C19H17ClF4N6O — CID 24885453

IUPAC1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14/h5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31)
InChIKeyZFULJCIIMWSBEH-UHFFFAOYSA-N
MW456.83 g/mol
LogP3.85
Rot. Bonds4

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

1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 24885453) has the molecular formula C19H17ClF4N6O and a molecular weight of 456.83 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID24885453
Molecular FormulaC19H17ClF4N6O
Molecular Weight456.83 g/mol
Exact Mass456.11
IUPAC Name1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14/h5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31)
InChIKeyZFULJCIIMWSBEH-UHFFFAOYSA-N
XLogP3.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 24885453) is 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZFULJCIIMWSBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N6O/c1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14/h5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31).
What are the key properties of 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 456.83 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24885453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).