N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C26H28ClF5N6O2 — CID 171362317

IUPACN-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28ClF5N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1
InChIKeyYRBGACAJKCGJFY-INIZCTEOSA-N
MW586.99 g/mol
LogP5.20
Rot. Bonds9

About N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362317) has the molecular formula C26H28ClF5N6O2 and a molecular weight of 586.99 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362317
Molecular FormulaC26H28ClF5N6O2
Molecular Weight586.99 g/mol
Exact Mass586.19
IUPAC NameN-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)CCN1C
InChIInChI=1S/C26H28ClF5N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1
InChIKeyYRBGACAJKCGJFY-INIZCTEOSA-N
XLogP5.20
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 86
CID 169088377
US20240043403, Example 29
CID 169088379
US20240043403, Example 45
CID 169088383
US20240043403, Example 13
CID 169088389
US20240043403, Example 112
CID 169088391
US20240043403, Example 20
CID 169088392
US20240043403, Example 47
CID 169088393
US20240043403, Example 5
CID 170244836
US20240043403, Example 17
CID 170244891
US20240043403, Example 7
CID 170690066

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362317) is N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3Cl)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is YRBGACAJKCGJFY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28ClF5N6O2/c1-33-13-16-14-37(12-11-36(16)2)24-18(34-25(39)19-9-10-38(35-19)15-22(28)29)7-8-21(23(24)26(30,31)32)40-20-6-4-3-5-17(20)27/h3-10,16,22,33H,11-15H2,1-2H3,(H,34,39)/t16-/m0/s1.
What are the key properties of N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 586.99 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).