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

C23H29F5N6O2 — CID 170244891

IUPACN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CCC3)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C23H29F5N6O2/c1-32-9-10-33(12-14(32)11-29)21-16(30-22(35)17-7-8-34(31-17)13-19(24)25)5-6-18(20(21)23(26,27)28)36-15-3-2-4-15/h5-8,14-15,19H,2-4,9-13,29H2,1H3,(H,30,35)/t14-/m0/s1
InChIKeySMBICGYYKPMCFV-AWEZNQCLSA-N
MW516.52 g/mol
LogP3.43
Rot. Bonds8

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

N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 170244891) has the molecular formula C23H29F5N6O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID170244891
Molecular FormulaC23H29F5N6O2
Molecular Weight516.52 g/mol
Exact Mass516.23
IUPAC NameN-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESCN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CCC3)c2C(F)(F)F)C[C@@H]1CN
InChIInChI=1S/C23H29F5N6O2/c1-32-9-10-33(12-14(32)11-29)21-16(30-22(35)17-7-8-34(31-17)13-19(24)25)5-6-18(20(21)23(26,27)28)36-15-3-2-4-15/h5-8,14-15,19H,2-4,9-13,29H2,1H3,(H,30,35)/t14-/m0/s1
InChIKeySMBICGYYKPMCFV-AWEZNQCLSA-N
XLogP3.43
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{3-(2-Methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833077
US9957261, Example 8
CID 118694726
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylpyrazole-3-carboxamide
CID 135349202
US10899774, Example 17
CID 142501257
US10899774, Example 16
CID 146473655
US10899774, Example 66
CID 166596380
US10899774, Example 70
CID 166596423
US20240043403, Example 109
CID 169088373
US20240043403, Example 1
CID 169088374
US20240043403, Example 29
CID 169088379
US20240043403, Example 45
CID 169088383
US20240043403, Example 13
CID 169088389

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 170244891) is N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is CN1CCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(OC3CCC3)c2C(F)(F)F)C[C@@H]1CN.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is SMBICGYYKPMCFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29F5N6O2/c1-32-9-10-33(12-14(32)11-29)21-16(30-22(35)17-7-8-34(31-17)13-19(24)25)5-6-18(20(21)23(26,27)28)36-15-3-2-4-15/h5-8,14-15,19H,2-4,9-13,29H2,1H3,(H,30,35)/t14-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 3.43, 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]-4-cyclobutyloxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170244891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).