N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C24H26ClF3N6O2 — CID 169088391

IUPACN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)C[C@@H]1CN
InChIInChI=1S/C24H26ClF3N6O2/c1-32-10-11-33(13-15(32)12-29)23-17(30-24(35)18-8-9-34(31-18)14-21(27)28)6-7-20(22(23)25)36-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,29H2,1H3,(H,30,35)/t15-/m0/s1
InChIKeyXLWPWHAIUWEOIB-HNNXBMFYSA-N
MW522.96 g/mol
LogP4.06
Rot. Bonds8

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

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 169088391) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID169088391
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)C[C@@H]1CN
InChIInChI=1S/C24H26ClF3N6O2/c1-32-10-11-33(13-15(32)12-29)23-17(30-24(35)18-8-9-34(31-18)14-21(27)28)6-7-20(22(23)25)36-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,29H2,1H3,(H,30,35)/t15-/m0/s1
InChIKeyXLWPWHAIUWEOIB-HNNXBMFYSA-N
XLogP4.06
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.06
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 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
US20240043403, Example 26
CID 171362319

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 169088391) is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3F)c2Cl)C[C@@H]1CN.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is XLWPWHAIUWEOIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-32-10-11-33(13-15(32)12-29)23-17(30-24(35)18-8-9-34(31-18)14-21(27)28)6-7-20(22(23)25)36-19-5-3-2-4-16(19)26/h2-9,15,21H,10-14,29H2,1H3,(H,30,35)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 522.96 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-3-chloro-4-(2-fluorophenoxy)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 169088391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).