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

C18H15ClF4N6O2 — CID 59422284

IUPAC(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O2/c19-8-3-9-10(5-25-14(9)24-4-8)15-26-6-11(20)16(28-15)29-2-1-12(30)13(29)17(31)27-7-18(21,22)23/h3-6,12-13,30H,1-2,7H2,(H,24,25)(H,27,31)/t12-,13-/m0/s1
InChIKeyDCHDHMAYFZYXJS-STQMWFEESA-N
MW458.80 g/mol
LogP2.43
Rot. Bonds4

About (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422284) has the molecular formula C18H15ClF4N6O2 and a molecular weight of 458.80 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-hydroxy-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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422284
Molecular FormulaC18H15ClF4N6O2
Molecular Weight458.80 g/mol
Exact Mass458.09
IUPAC Name(2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O2/c19-8-3-9-10(5-25-14(9)24-4-8)15-26-6-11(20)16(28-15)29-2-1-12(30)13(29)17(31)27-7-18(21,22)23/h3-6,12-13,30H,1-2,7H2,(H,24,25)(H,27,31)/t12-,13-/m0/s1
InChIKeyDCHDHMAYFZYXJS-STQMWFEESA-N
XLogP2.43
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-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-hydroxy-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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422284) is (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-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-hydroxy-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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2S,3S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is DCHDHMAYFZYXJS-STQMWFEESA-N. The full InChI is InChI=1S/C18H15ClF4N6O2/c19-8-3-9-10(5-25-14(9)24-4-8)15-26-6-11(20)16(28-15)29-2-1-12(30)13(29)17(31)27-7-18(21,22)23/h3-6,12-13,30H,1-2,7H2,(H,24,25)(H,27,31)/t12-,13-/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-hydroxy-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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 458.80 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).