(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide

C30H26F4N6O2 — CID 135358955

IUPAC(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide
SMILESCN(C(=O)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)c1cnn(C)c1
InChIInChI=1S/C30H26F4N6O2/c1-38-17-24(16-36-38)39(2)28(42)18-3-4-20-12-26-19(15-37-40(26)23-7-5-22(31)6-8-23)14-29(20,13-18)27(41)25-11-21(9-10-35-25)30(32,33)34/h5-12,15-18H,3-4,13-14H2,1-2H3/t18-,29+/m0/s1
InChIKeyGUWBGRDHUZGHNY-RBSBEOHCSA-N
MW578.57 g/mol
LogP5.43
Rot. Bonds5

About (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide

(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide (PubChem CID 135358955) has the molecular formula C30H26F4N6O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide
PubChem CID135358955
Molecular FormulaC30H26F4N6O2
Molecular Weight578.57 g/mol
Exact Mass578.21
IUPAC Name(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide
SMILESCN(C(=O)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)c1cnn(C)c1
InChIInChI=1S/C30H26F4N6O2/c1-38-17-24(16-36-38)39(2)28(42)18-3-4-20-12-26-19(15-37-40(26)23-7-5-22(31)6-8-23)14-29(20,13-18)27(41)25-11-21(9-10-35-25)30(32,33)34/h5-12,15-18H,3-4,13-14H2,1-2H3/t18-,29+/m0/s1
InChIKeyGUWBGRDHUZGHNY-RBSBEOHCSA-N
XLogP5.43
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide?
The IUPAC name of (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide (CID 135358955) is (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide.
What is the SMILES notation for (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide?
The canonical SMILES for (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide is CN(C(=O)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)c1cnn(C)c1.
What is the InChIKey of (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide?
The InChIKey is GUWBGRDHUZGHNY-RBSBEOHCSA-N. The full InChI is InChI=1S/C30H26F4N6O2/c1-38-17-24(16-36-38)39(2)28(42)18-3-4-20-12-26-19(15-37-40(26)23-7-5-22(31)6-8-23)14-29(20,13-18)27(41)25-11-21(9-10-35-25)30(32,33)34/h5-12,15-18H,3-4,13-14H2,1-2H3/t18-,29+/m0/s1.
What are the key properties of (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide?
(4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S)-1-(4-fluorophenyl)-N-methyl-N-(1-methylpyrazol-4-yl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazole-6-carboxamide is sourced from PubChem (CID 135358955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).