1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide

C21H21F3N6O2 — CID 171673700

IUPAC1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC23CCCC2N(C(=O)c2ccc4n[nH]c(C(F)(F)F)c4c2)CC3)cn1
InChIInChI=1S/C21H21F3N6O2/c1-29-11-13(10-25-29)18(31)26-20-6-2-3-16(20)30(8-7-20)19(32)12-4-5-15-14(9-12)17(28-27-15)21(22,23)24/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,26,31)(H,27,28)
InChIKeyLQGLZMHVNLBTHT-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.88
Rot. Bonds3

About 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide

1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide (PubChem CID 171673700) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide
PubChem CID171673700
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC23CCCC2N(C(=O)c2ccc4n[nH]c(C(F)(F)F)c4c2)CC3)cn1
InChIInChI=1S/C21H21F3N6O2/c1-29-11-13(10-25-29)18(31)26-20-6-2-3-16(20)30(8-7-20)19(32)12-4-5-15-14(9-12)17(28-27-15)21(22,23)24/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,26,31)(H,27,28)
InChIKeyLQGLZMHVNLBTHT-UHFFFAOYSA-N
XLogP2.88
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-piperidin-1-yl-N-[4-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171681907
N-[1-(cyclopropanecarbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-3a-yl]-1-cyclopropylpyrazole-4-carboxamide
CID 166434460
(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95339680
3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-carboxylic acid
CID 118959944
1-methyl-N-(trifluoromethyl)pyrazole-4-carboxamide
CID 91041717
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423718
[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 118879407
[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423731
N-[(3aR,6aS)-1-(2-fluoro-3,5-dimethoxybenzoyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 171684044
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
7-[2-(1-hydroxycyclopropyl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
CID 138382545
[6-(cyclopropylamino)-3-pyridinyl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427380

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide (CID 171673700) is 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)NC23CCCC2N(C(=O)c2ccc4n[nH]c(C(F)(F)F)c4c2)CC3)cn1.
What is the InChIKey of 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide?
The InChIKey is LQGLZMHVNLBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-29-11-13(10-25-29)18(31)26-20-6-2-3-16(20)30(8-7-20)19(32)12-4-5-15-14(9-12)17(28-27-15)21(22,23)24/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide?
1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 171673700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).