1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine

C33H30Cl2F3N6O4S2- — CID 89480079

IUPAC1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN(N1CC[C@@H](O)C1)S(=O)[O-]
InChIInChI=1S/C33H31Cl2F3N6O4S2/c34-23-9-12-28(27(35)18-23)44-31(29-13-11-25(49-29)10-6-21-4-7-22(8-5-21)33(36,37)38)26(20-43(50(47)48)42-17-14-24(45)19-42)30(39-44)32(46)40-41-15-2-1-3-16-41/h4-5,7-9,11-13,18,24,45H,1-3,14-17,19-20H2,(H,40,46)(H,47,48)/p-1/t24-/m1/s1
InChIKeyYSUJANLRRSKBBL-XMMPIXPASA-M
MW766.68 g/mol
LogP6.03
Rot. Bonds8

About 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine

1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine (PubChem CID 89480079) has the molecular formula C33H30Cl2F3N6O4S2- and a molecular weight of 766.68 g/mol. Its IUPAC name is 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine.

Molecular Properties

Compound Name1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine
PubChem CID89480079
Molecular FormulaC33H30Cl2F3N6O4S2-
Molecular Weight766.68 g/mol
Exact Mass765.11
IUPAC Name1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine
SMILESO=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN(N1CC[C@@H](O)C1)S(=O)[O-]
InChIInChI=1S/C33H31Cl2F3N6O4S2/c34-23-9-12-28(27(35)18-23)44-31(29-13-11-25(49-29)10-6-21-4-7-22(8-5-21)33(36,37)38)26(20-43(50(47)48)42-17-14-24(45)19-42)30(39-44)32(46)40-41-15-2-1-3-16-41/h4-5,7-9,11-13,18,24,45H,1-3,14-17,19-20H2,(H,40,46)(H,47,48)/p-1/t24-/m1/s1
InChIKeyYSUJANLRRSKBBL-XMMPIXPASA-M
XLogP6.03
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?
The IUPAC name of 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine (CID 89480079) is 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine.
What is the SMILES notation for 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?
The canonical SMILES for 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine is O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CN(N1CC[C@@H](O)C1)S(=O)[O-].
What is the InChIKey of 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?
The InChIKey is YSUJANLRRSKBBL-XMMPIXPASA-M. The full InChI is InChI=1S/C33H31Cl2F3N6O4S2/c34-23-9-12-28(27(35)18-23)44-31(29-13-11-25(49-29)10-6-21-4-7-22(8-5-21)33(36,37)38)26(20-43(50(47)48)42-17-14-24(45)19-42)30(39-44)32(46)40-41-15-2-1-3-16-41/h4-5,7-9,11-13,18,24,45H,1-3,14-17,19-20H2,(H,40,46)(H,47,48)/p-1/t24-/m1/s1.
What are the key properties of 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine?
1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine has a molecular weight of 766.68 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]-sulfinatoamino]methyl]-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carbonyl]amino]piperidine is sourced from PubChem (CID 89480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).