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

C18H16ClF5N6O — CID 88561049

IUPAC(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H](F)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C18H16ClF5N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3,5,9,11,13H,2,4,6-7H2,(H,25,26)(H,28,31)/t9-,11?,13+/m1/s1
InChIKeyJMQHSBIYSBNJPY-XTLKWQJWSA-N
MW462.81 g/mol
LogP2.82
Rot. Bonds4

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

(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 88561049) has the molecular formula C18H16ClF5N6O and a molecular weight of 462.81 g/mol. Its IUPAC name is (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID88561049
Molecular FormulaC18H16ClF5N6O
Molecular Weight462.81 g/mol
Exact Mass462.10
IUPAC Name(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1C[C@@H](F)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C18H16ClF5N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3,5,9,11,13H,2,4,6-7H2,(H,25,26)(H,28,31)/t9-,11?,13+/m1/s1
InChIKeyJMQHSBIYSBNJPY-XTLKWQJWSA-N
XLogP2.82
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 88561049) is (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1C[C@@H](F)CN1c1nc(C2CNc3ncc(Cl)cc32)ncc1F.
What is the InChIKey of (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is JMQHSBIYSBNJPY-XTLKWQJWSA-N. The full InChI is InChI=1S/C18H16ClF5N6O/c19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24/h1,3,5,9,11,13H,2,4,6-7H2,(H,25,26)(H,28,31)/t9-,11?,13+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 462.81 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).