[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C30H26F5N5O — CID 146455050

IUPAC[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C30H26F5N5O/c1-38-27(17-10-19(31)13-20(32)11-17)23-14-21-5-3-7-25(26(23)37-38)39(21)29(41)24-15-36-40(28(24)16-8-9-16)22-6-2-4-18(12-22)30(33,34)35/h2,4,6,10-13,15-16,21,25H,3,5,7-9,14H2,1H3/t21-,25+/m1/s1
InChIKeyZEDUXVVSVQPKCY-BWKNWUBXSA-N
MW567.56 g/mol
LogP6.74
Rot. Bonds4

About [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146455050) has the molecular formula C30H26F5N5O and a molecular weight of 567.56 g/mol. Its IUPAC name is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146455050
Molecular FormulaC30H26F5N5O
Molecular Weight567.56 g/mol
Exact Mass567.21
IUPAC Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C30H26F5N5O/c1-38-27(17-10-19(31)13-20(32)11-17)23-14-21-5-3-7-25(26(23)37-38)39(21)29(41)24-15-36-40(28(24)16-8-9-16)22-6-2-4-18(12-22)30(33,34)35/h2,4,6,10-13,15-16,21,25H,3,5,7-9,14H2,1H3/t21-,25+/m1/s1
InChIKeyZEDUXVVSVQPKCY-BWKNWUBXSA-N
XLogP6.74
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146455050) is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is ZEDUXVVSVQPKCY-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H26F5N5O/c1-38-27(17-10-19(31)13-20(32)11-17)23-14-21-5-3-7-25(26(23)37-38)39(21)29(41)24-15-36-40(28(24)16-8-9-16)22-6-2-4-18(12-22)30(33,34)35/h2,4,6,10-13,15-16,21,25H,3,5,7-9,14H2,1H3/t21-,25+/m1/s1.
What are the key properties of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 567.56 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146455050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).