2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C38H36F2N4O — CID 157393411

About 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 157393411) has the molecular formula C38H36F2N4O and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 157393411
• Molecular Formula: C38H36F2N4O
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.29
• IUPAC Name: 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: Cc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)c2)c(C)c1[C@@H]1C(F)=CCC[C@@H]1F
• InChI: InChI=1S/C38H36F2N4O/c1-23(2)19-26-17-18-41-36(20-26)43-34-14-6-5-11-30(34)31-16-15-29(22-35(31)43)45-28-10-7-9-27(21-28)44-25(4)37(24(3)42-44)38-32(39)12-8-13-33(38)40/h5-7,9-12,14-18,20-23,33,38H,8,13,19H2,1-4H3/t33-,38+/m0/s1
• InChIKey: YZMPAIUNOOBPJI-MLZZNZMKSA-N
• XLogP: 10.04
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 157393411) is 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is Cc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)c2)c(C)c1[C@@H]1C(F)=CCC[C@@H]1F.

What is the InChIKey of 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is YZMPAIUNOOBPJI-MLZZNZMKSA-N. The full InChI is InChI=1S/C38H36F2N4O/c1-23(2)19-26-17-18-41-36(20-26)43-34-14-6-5-11-30(34)31-16-15-29(22-35(31)43)45-28-10-7-9-27(21-28)44-25(4)37(24(3)42-44)38-32(39)12-8-13-33(38)40/h5-7,9-12,14-18,20-23,33,38H,8,13,19H2,1-4H3/t33-,38+/m0/s1.

What are the key properties of 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 602.73 g/mol, XLogP of 10.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,6S)-2,6-difluorocyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 157393411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).