(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H19ClF3N5O4S — CID 122686543

IUPAC(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C24H19ClF3N5O4S/c25-22-17-11-21(37-20(17)6-8-30-22)38(35,36)33-9-1-2-19(33)23(34)32-13-16-10-14(5-7-29-16)18-4-3-15(12-31-18)24(26,27)28/h3-8,10-12,19H,1-2,9,13H2,(H,32,34)/t19-/m0/s1
InChIKeyRNXXOGLGXZJVIH-IBGZPJMESA-N
MW565.96 g/mol
LogP4.43
Rot. Bonds6

About (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686543) has the molecular formula C24H19ClF3N5O4S and a molecular weight of 565.96 g/mol. Its IUPAC name is (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686543
Molecular FormulaC24H19ClF3N5O4S
Molecular Weight565.96 g/mol
Exact Mass565.08
IUPAC Name(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C24H19ClF3N5O4S/c25-22-17-11-21(37-20(17)6-8-30-22)38(35,36)33-9-1-2-19(33)23(34)32-13-16-10-14(5-7-29-16)18-4-3-15(12-31-18)24(26,27)28/h3-8,10-12,19H,1-2,9,13H2,(H,32,34)/t19-/m0/s1
InChIKeyRNXXOGLGXZJVIH-IBGZPJMESA-N
XLogP4.43
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122686543) is (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2c(Cl)nccc2o1.
What is the InChIKey of (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RNXXOGLGXZJVIH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19ClF3N5O4S/c25-22-17-11-21(37-20(17)6-8-30-22)38(35,36)33-9-1-2-19(33)23(34)32-13-16-10-14(5-7-29-16)18-4-3-15(12-31-18)24(26,27)28/h3-8,10-12,19H,1-2,9,13H2,(H,32,34)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 565.96 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).