5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C23H30F3N5O3 — CID 66625083

IUPAC5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2C)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N5O.C2HF3O2/c1-14-11-17(25-10-8-18(13-25)26-9-4-5-16(26)3)6-7-19(14)22-21(27)20-12-15(2)23-24-20;3-2(4,5)1(6)7/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,27)(H,23,24);(H,6,7)
InChIKeyPGNMCUOJKMDHJQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.98
Rot. Bonds4

About 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66625083) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66625083
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Name5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2C)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N5O.C2HF3O2/c1-14-11-17(25-10-8-18(13-25)26-9-4-5-16(26)3)6-7-19(14)22-21(27)20-12-15(2)23-24-20;3-2(4,5)1(6)7/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,27)(H,23,24);(H,6,7)
InChIKeyPGNMCUOJKMDHJQ-UHFFFAOYSA-N
XLogP3.98
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 66625083) is 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)Nc2ccc(N3CCC(N4CCCC4C)C3)cc2C)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PGNMCUOJKMDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.C2HF3O2/c1-14-11-17(25-10-8-18(13-25)26-9-4-5-16(26)3)6-7-19(14)22-21(27)20-12-15(2)23-24-20;3-2(4,5)1(6)7/h6-7,11-12,16,18H,4-5,8-10,13H2,1-3H3,(H,22,27)(H,23,24);(H,6,7).
What are the key properties of 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66625083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).