8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C29H25F4N5O2 — CID 91052754

IUPAC8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2=Cc1ccc(F)cc1
InChIInChI=1S/C29H25F4N5O2/c30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/t23-/m1/s1
InChIKeyKNIQATRCAAEDRR-HSZRJFAPSA-N
MW551.54 g/mol
LogP5.55
Rot. Bonds6

About 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 91052754) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID91052754
Molecular FormulaC29H25F4N5O2
Molecular Weight551.54 g/mol
Exact Mass551.19
IUPAC Name8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2=Cc1ccc(F)cc1
InChIInChI=1S/C29H25F4N5O2/c30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/t23-/m1/s1
InChIKeyKNIQATRCAAEDRR-HSZRJFAPSA-N
XLogP5.55
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
8-anilino-N-(2-hydroxyethyl)-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 44236354
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
Pyrimidylpyrrole, 9c
CID 44481491
Pyrimidylpyrrole, 9e
CID 44481492
Pyrimidylpyrrole, 9b
CID 44481768
Pyrimidylpyrrole, 9d
CID 44481769
Pyrimidylpyrrole, 10a
CID 44482037
2-[(1S)-2-hydroxy-1-phenylethyl]-8-[2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 122186890
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045339
4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045516
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045705

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 91052754) is 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1nn(-c2nccc(C(F)(F)F)n2)c2c1CCCCC2=Cc1ccc(F)cc1.
What is the InChIKey of 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is KNIQATRCAAEDRR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25F4N5O2/c30-21-12-10-18(11-13-21)16-20-8-4-5-9-22-25(27(40)35-23(17-39)19-6-2-1-3-7-19)37-38(26(20)22)28-34-15-14-24(36-28)29(31,32)33/h1-3,6-7,10-16,23,39H,4-5,8-9,17H2,(H,35,40)/t23-/m1/s1.
What are the key properties of 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 91052754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).