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

C18H15ClF4N6O3 — CID 59614001

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C(O)C(O)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O3/c19-7-1-8-9(3-25-14(8)24-2-7)15-26-4-10(20)16(28-15)29-5-11(30)13(31)12(29)17(32)27-6-18(21,22)23/h1-4,11-13,30-31H,5-6H2,(H,24,25)(H,27,32)/t11?,12-,13?/m1/s1
InChIKeyRNWPYEGPEOEBKY-OTTFEQOBSA-N
MW474.80 g/mol
LogP1.40
Rot. Bonds4

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59614001) has the molecular formula C18H15ClF4N6O3 and a molecular weight of 474.80 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59614001
Molecular FormulaC18H15ClF4N6O3
Molecular Weight474.80 g/mol
Exact Mass474.08
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1C(O)C(O)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H15ClF4N6O3/c19-7-1-8-9(3-25-14(8)24-2-7)15-26-4-10(20)16(28-15)29-5-11(30)13(31)12(29)17(32)27-6-18(21,22)23/h1-4,11-13,30-31H,5-6H2,(H,24,25)(H,27,32)/t11?,12-,13?/m1/s1
InChIKeyRNWPYEGPEOEBKY-OTTFEQOBSA-N
XLogP1.40
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.80
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59614001) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1C(O)C(O)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is RNWPYEGPEOEBKY-OTTFEQOBSA-N. The full InChI is InChI=1S/C18H15ClF4N6O3/c19-7-1-8-9(3-25-14(8)24-2-7)15-26-4-10(20)16(28-15)29-5-11(30)13(31)12(29)17(32)27-6-18(21,22)23/h1-4,11-13,30-31H,5-6H2,(H,24,25)(H,27,32)/t11?,12-,13?/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 474.80 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59614001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).