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

C25H19ClF6N6O4S — CID 134257468

IUPAC(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C25H19ClF6N6O4S/c1-12-2-3-18(38(12)43(40,41)20-7-15-19(42-20)4-5-33-21(15)26)22(39)35-8-13-6-17(34-11-16(13)24(27,28)29)14-9-36-23(37-10-14)25(30,31)32/h4-7,9-12,18H,2-3,8H2,1H3,(H,35,39)/t12-,18-/m0/s1
InChIKeyWHKMQRCOKXPVQG-SGTLLEGYSA-N
MW648.97 g/mol
LogP5.23
Rot. Bonds6

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

(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257468) has the molecular formula C25H19ClF6N6O4S and a molecular weight of 648.97 g/mol. Its IUPAC name is (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134257468
Molecular FormulaC25H19ClF6N6O4S
Molecular Weight648.97 g/mol
Exact Mass648.08
IUPAC Name(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C25H19ClF6N6O4S/c1-12-2-3-18(38(12)43(40,41)20-7-15-19(42-20)4-5-33-21(15)26)22(39)35-8-13-6-17(34-11-16(13)24(27,28)29)14-9-36-23(37-10-14)25(30,31)32/h4-7,9-12,18H,2-3,8H2,1H3,(H,35,39)/t12-,18-/m0/s1
InChIKeyWHKMQRCOKXPVQG-SGTLLEGYSA-N
XLogP5.23
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257468) is (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2c(Cl)nccc2o1.
What is the InChIKey of (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WHKMQRCOKXPVQG-SGTLLEGYSA-N. The full InChI is InChI=1S/C25H19ClF6N6O4S/c1-12-2-3-18(38(12)43(40,41)20-7-15-19(42-20)4-5-33-21(15)26)22(39)35-8-13-6-17(34-11-16(13)24(27,28)29)14-9-36-23(37-10-14)25(30,31)32/h4-7,9-12,18H,2-3,8H2,1H3,(H,35,39)/t12-,18-/m0/s1.
What are the key properties of (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 648.97 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).