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

C20H19ClF4N6O2 — CID 59422137

IUPAC(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H19ClF4N6O2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32)/t14-,19-/m1/s1
InChIKeyMCKHVVMQKIIVMV-AUUYWEPGSA-N
MW486.86 g/mol
LogP3.21
Rot. Bonds5

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

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422137) has the molecular formula C20H19ClF4N6O2 and a molecular weight of 486.86 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422137
Molecular FormulaC20H19ClF4N6O2
Molecular Weight486.86 g/mol
Exact Mass486.12
IUPAC Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C20H19ClF4N6O2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32)/t14-,19-/m1/s1
InChIKeyMCKHVVMQKIIVMV-AUUYWEPGSA-N
XLogP3.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.86
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-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 (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422137) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is MCKHVVMQKIIVMV-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H19ClF4N6O2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32)/t14-,19-/m1/s1.
What are the key properties of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 486.86 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).