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

C25H28ClF3N6O2 — CID 171362320

IUPACN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C
InChIInChI=1S/C25H28ClF3N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)26)37-20-6-4-3-5-17(20)27/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyGVWFBDACPOIESR-INIZCTEOSA-N
MW536.99 g/mol
LogP4.33
Rot. Bonds9

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

N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362320) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362320
Molecular FormulaC25H28ClF3N6O2
Molecular Weight536.99 g/mol
Exact Mass536.19
IUPAC NameN-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C
InChIInChI=1S/C25H28ClF3N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)26)37-20-6-4-3-5-17(20)27/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1
InChIKeyGVWFBDACPOIESR-INIZCTEOSA-N
XLogP4.33
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US20240043403, Example 86
CID 169088377
US20240043403, Example 13
CID 169088389
US20240043403, Example 112
CID 169088391
US20240043403, Example 20
CID 169088392
US20240043403, Example 7
CID 170690066
US20240043403, Example 6
CID 170690081
US20240043403, Example 9
CID 171362307
US20240043403, Example 18
CID 171362313
US20240043403, Example 19
CID 171362314
US20240043403, Example 23
CID 171362316
US20240043403, Example 24
CID 171362317
US20240043403, Example 25
CID 171362318

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362320) is N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)CCN1C.
What is the InChIKey of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is GVWFBDACPOIESR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c1-30-13-16-14-34(12-11-33(16)2)24-18(31-25(36)19-9-10-35(32-19)15-22(28)29)7-8-21(23(24)26)37-20-6-4-3-5-17(20)27/h3-10,16,22,30H,11-15H2,1-2H3,(H,31,36)/t16-/m0/s1.
What are the key properties of N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 536.99 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).