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

C28H28ClF3N6O2S — CID 142285273

IUPACacetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane
SMILESC#C.CC.C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1Sc1cc2c(Cl)nccc2o1
InChIInChI=1S/C24H20ClF3N6O2S.C2H6.C2H2/c1-13-2-3-18(34(13)37-20-9-16-19(36-20)5-7-30-21(16)25)22(35)31-10-14-4-6-29-17(8-14)15-11-32-23(33-12-15)24(26,27)28;2*1-2/h4-9,11-13,18H,2-3,10H2,1H3,(H,31,35);1-2H3;1-2H/t13-,18-;;/m0../s1
InChIKeySZEZIUYGFJDZFM-PXHNBUSESA-N
MW605.09 g/mol
LogP6.80
Rot. Bonds6

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

acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 142285273) has the molecular formula C28H28ClF3N6O2S and a molecular weight of 605.09 g/mol. Its IUPAC name is acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Nameacetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane
PubChem CID142285273
Molecular FormulaC28H28ClF3N6O2S
Molecular Weight605.09 g/mol
Exact Mass604.16
IUPAC Nameacetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane
SMILESC#C.CC.C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1Sc1cc2c(Cl)nccc2o1
InChIInChI=1S/C24H20ClF3N6O2S.C2H6.C2H2/c1-13-2-3-18(34(13)37-20-9-16-19(36-20)5-7-30-21(16)25)22(35)31-10-14-4-6-29-17(8-14)15-11-32-23(33-12-15)24(26,27)28;2*1-2/h4-9,11-13,18H,2-3,10H2,1H3,(H,31,35);1-2H3;1-2H/t13-,18-;;/m0../s1
InChIKeySZEZIUYGFJDZFM-PXHNBUSESA-N
XLogP6.80
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane with MolForge

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Related Compounds

5-chloro-N-[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117902671
US10626112, Example 407
CID 122685615
US10626112, Example 199
CID 122685633
US10626112, Example 270
CID 122685667
US10626112, Example 301
CID 122685702
US10626112, Example 402
CID 122685789
US10626112, Example 206
CID 122685892
US10626112, Example 375
CID 122685921
US10626112, Example 305
CID 122685928
US10626112, Example 371
CID 122685930
US10626112, Example 192
CID 122686007
US10626112, Example 306
CID 122686009

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane (CID 142285273) is acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane is C#C.CC.C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1Sc1cc2c(Cl)nccc2o1.
What is the InChIKey of acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is SZEZIUYGFJDZFM-PXHNBUSESA-N. The full InChI is InChI=1S/C24H20ClF3N6O2S.C2H6.C2H2/c1-13-2-3-18(34(13)37-20-9-16-19(36-20)5-7-30-21(16)25)22(35)31-10-14-4-6-29-17(8-14)15-11-32-23(33-12-15)24(26,27)28;2*1-2/h4-9,11-13,18H,2-3,10H2,1H3,(H,31,35);1-2H3;1-2H/t13-,18-;;/m0../s1.
What are the key properties of acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane?
acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 605.09 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfanyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 142285273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).