5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide

C21H24ClF4N5O — CID 152862785

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide
SMILESCC(N1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1)C(F)(F)F
InChIInChI=1S/C21H24ClF4N5O/c1-10(21(24,25)26)31-8-12-5-11(6-13(12)9-31)18-17(19(27)30(2)29-18)20(32)28-14-3-4-16(23)15(22)7-14/h3-4,7,10-13H,5-6,8-9,27H2,1-2H3,(H,28,32)
InChIKeyTXWLADXQHQBDCN-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.42
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide (PubChem CID 152862785) has the molecular formula C21H24ClF4N5O and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide
PubChem CID152862785
Molecular FormulaC21H24ClF4N5O
Molecular Weight473.90 g/mol
Exact Mass473.16
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide
SMILESCC(N1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1)C(F)(F)F
InChIInChI=1S/C21H24ClF4N5O/c1-10(21(24,25)26)31-8-12-5-11(6-13(12)9-31)18-17(19(27)30(2)29-18)20(32)28-14-3-4-16(23)15(22)7-14/h3-4,7,10-13H,5-6,8-9,27H2,1-2H3,(H,28,32)
InChIKeyTXWLADXQHQBDCN-UHFFFAOYSA-N
XLogP4.42
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide (CID 152862785) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide is CC(N1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1)C(F)(F)F.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide?
The InChIKey is TXWLADXQHQBDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF4N5O/c1-10(21(24,25)26)31-8-12-5-11(6-13(12)9-31)18-17(19(27)30(2)29-18)20(32)28-14-3-4-16(23)15(22)7-14/h3-4,7,10-13H,5-6,8-9,27H2,1-2H3,(H,28,32).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 152862785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).