1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H28F3N5O2 — CID 118355902

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccccc3)N3CCC(O)C3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(35-26)23-11-4-6-19(14-23)17-33)28(39)34-22-10-5-9-21(15-22)27(20-7-2-1-3-8-20)36-13-12-24(38)18-36/h1-11,14-16,24,27,38H,12-13,17-18,33H2,(H,34,39)
InChIKeyFPAZEZULJGBLCM-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.76
Rot. Bonds7

About 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355902) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355902
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccccc3)N3CCC(O)C3)c2)c1
InChIInChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(35-26)23-11-4-6-19(14-23)17-33)28(39)34-22-10-5-9-21(15-22)27(20-7-2-1-3-8-20)36-13-12-24(38)18-36/h1-11,14-16,24,27,38H,12-13,17-18,33H2,(H,34,39)
InChIKeyFPAZEZULJGBLCM-UHFFFAOYSA-N
XLogP4.76
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355902) is 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccccc3)N3CCC(O)C3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FPAZEZULJGBLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(35-26)23-11-4-6-19(14-23)17-33)28(39)34-22-10-5-9-21(15-22)27(20-7-2-1-3-8-20)36-13-12-24(38)18-36/h1-11,14-16,24,27,38H,12-13,17-18,33H2,(H,34,39).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxypyrrolidin-1-yl)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).