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

C19H17ClF4N6O — CID 59422281

IUPAC(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1CCN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H17ClF4N6O/c1-9-2-3-30(14(9)18(31)28-8-19(22,23)24)17-13(21)7-27-16(29-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,2-3,8H2,1H3,(H,25,26)(H,28,31)/t9-,14-/m0/s1
InChIKeyYSFFJIWMBSZDGY-XPTSAGLGSA-N
MW456.83 g/mol
LogP3.71
Rot. Bonds4

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

(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422281) has the molecular formula C19H17ClF4N6O and a molecular weight of 456.83 g/mol. Its IUPAC name is (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422281
Molecular FormulaC19H17ClF4N6O
Molecular Weight456.83 g/mol
Exact Mass456.11
IUPAC Name(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1CCN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H17ClF4N6O/c1-9-2-3-30(14(9)18(31)28-8-19(22,23)24)17-13(21)7-27-16(29-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,2-3,8H2,1H3,(H,25,26)(H,28,31)/t9-,14-/m0/s1
InChIKeyYSFFJIWMBSZDGY-XPTSAGLGSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422281) is (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C[C@H]1CCN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is YSFFJIWMBSZDGY-XPTSAGLGSA-N. The full InChI is InChI=1S/C19H17ClF4N6O/c1-9-2-3-30(14(9)18(31)28-8-19(22,23)24)17-13(21)7-27-16(29-17)12-6-26-15-11(12)4-10(20)5-25-15/h4-7,9,14H,2-3,8H2,1H3,(H,25,26)(H,28,31)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 456.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).