(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

C27H40F3N5O4 — CID 155836011

IUPAC(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3CN(C(=O)C4CCCCC4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H39N5O2.C2HF3O2/c1-28-14-20(13-27-28)15-29-16-22-17-30(23(31)21-6-3-2-4-7-21)11-5-10-25(22,18-29)24(32)26-12-19-8-9-19;3-2(4,5)1(6)7/h13-14,19,21-22H,2-12,15-18H2,1H3,(H,26,32);(H,6,7)/t22-,25+;/m1./s1
InChIKeyPQISMDUPCQLZAQ-RXTBOWBCSA-N
MW555.64 g/mol
LogP3.20
Rot. Bonds6

About (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836011) has the molecular formula C27H40F3N5O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836011
Molecular FormulaC27H40F3N5O4
Molecular Weight555.64 g/mol
Exact Mass555.30
IUPAC Name(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3CN(C(=O)C4CCCCC4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H39N5O2.C2HF3O2/c1-28-14-20(13-27-28)15-29-16-22-17-30(23(31)21-6-3-2-4-7-21)11-5-10-25(22,18-29)24(32)26-12-19-8-9-19;3-2(4,5)1(6)7/h13-14,19,21-22H,2-12,15-18H2,1H3,(H,26,32);(H,6,7)/t22-,25+;/m1./s1
InChIKeyPQISMDUPCQLZAQ-RXTBOWBCSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 155836011) is (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3CN(C(=O)C4CCCCC4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PQISMDUPCQLZAQ-RXTBOWBCSA-N. The full InChI is InChI=1S/C25H39N5O2.C2HF3O2/c1-28-14-20(13-27-28)15-29-16-22-17-30(23(31)21-6-3-2-4-7-21)11-5-10-25(22,18-29)24(32)26-12-19-8-9-19;3-2(4,5)1(6)7/h13-14,19,21-22H,2-12,15-18H2,1H3,(H,26,32);(H,6,7)/t22-,25+;/m1./s1.
What are the key properties of (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.64 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).