acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

About acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142285279) has the molecular formula C24H22ClF3N6O2S and a molecular weight of 550.99 g/mol. Its IUPAC name is acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID	142285279
Molecular Formula	C24H22ClF3N6O2S
Molecular Weight	550.99 g/mol
Exact Mass	550.12
IUPAC Name	acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILES	C#C.C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(Cl)cn1
InChI	InChI=1S/C22H20ClF3N6O2S.C2H2/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26;1-2/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33);1-2H/t13-,18-,35?;/m0./s1
InChIKey	PAOPTSXOEZLPTA-JYPFGDQFSA-N
XLogP	4.05
TPSA	100.97 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 142285279) is acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C#C.C[C@H]1CC[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)c1ccc(Cl)cn1.

What is the InChIKey of acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PAOPTSXOEZLPTA-JYPFGDQFSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2S.C2H2/c1-13-2-4-18(32(13)35(34)19-5-3-16(23)12-28-19)20(33)29-9-14-6-7-27-17(8-14)15-10-30-21(31-11-15)22(24,25)26;1-2/h3,5-8,10-13,18H,2,4,9H2,1H3,(H,29,33);1-2H/t13-,18-,35?;/m0./s1.

What are the key properties of acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.99 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).