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

C18H17ClF4N6O2 — CID 67478617

IUPAC(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@H](O)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C18H17ClF4N6O2/c19-8-1-10-11(4-25-14(10)24-3-8)15-26-5-12(20)16(28-15)29-6-9(30)2-13(29)17(31)27-7-18(21,22)23/h1,3,5,9,11,13,30H,2,4,6-7H2,(H,24,25)(H,27,31)/t9-,11?,13-/m0/s1
InChIKeyYQDJFMWYVLHYDX-NTPLCPOISA-N
MW460.82 g/mol
LogP1.84
Rot. Bonds4

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

(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 67478617) has the molecular formula C18H17ClF4N6O2 and a molecular weight of 460.82 g/mol. Its IUPAC name is (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID67478617
Molecular FormulaC18H17ClF4N6O2
Molecular Weight460.82 g/mol
Exact Mass460.10
IUPAC Name(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@H](O)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C18H17ClF4N6O2/c19-8-1-10-11(4-25-14(10)24-3-8)15-26-5-12(20)16(28-15)29-6-9(30)2-13(29)17(31)27-7-18(21,22)23/h1,3,5,9,11,13,30H,2,4,6-7H2,(H,24,25)(H,27,31)/t9-,11?,13-/m0/s1
InChIKeyYQDJFMWYVLHYDX-NTPLCPOISA-N
XLogP1.84
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-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,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 67478617) is (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@H](O)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F.
What is the InChIKey of (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is YQDJFMWYVLHYDX-NTPLCPOISA-N. The full InChI is InChI=1S/C18H17ClF4N6O2/c19-8-1-10-11(4-25-14(10)24-3-8)15-26-5-12(20)16(28-15)29-6-9(30)2-13(29)17(31)27-7-18(21,22)23/h1,3,5,9,11,13,30H,2,4,6-7H2,(H,24,25)(H,27,31)/t9-,11?,13-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 460.82 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67478617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).