N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide

C30H28FN5O — CID 75288891

IUPACN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)c1cncnc1)c1ccccc1
InChIInChI=1S/C30H28FN5O/c1-30-15-21-18-34-36(26-11-9-25(31)10-12-26)28(21)14-24(30)8-7-23(30)13-27(20-5-3-2-4-6-20)35-29(37)22-16-32-19-33-17-22/h2-6,9-12,14,16-19,23,27H,7-8,13,15H2,1H3,(H,35,37)
InChIKeyKIZHSPGKYIYTQN-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.72
Rot. Bonds6

About N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide

N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide (PubChem CID 75288891) has the molecular formula C30H28FN5O and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
PubChem CID75288891
Molecular FormulaC30H28FN5O
Molecular Weight493.59 g/mol
Exact Mass493.23
IUPAC NameN-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)c1cncnc1)c1ccccc1
InChIInChI=1S/C30H28FN5O/c1-30-15-21-18-34-36(26-11-9-25(31)10-12-26)28(21)14-24(30)8-7-23(30)13-27(20-5-3-2-4-6-20)35-29(37)22-16-32-19-33-17-22/h2-6,9-12,14,16-19,23,27H,7-8,13,15H2,1H3,(H,35,37)
InChIKeyKIZHSPGKYIYTQN-UHFFFAOYSA-N
XLogP5.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 75288982
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 90752301
1-ethyl-3-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-1-(pyridin-4-ylmethyl)urea
CID 90918329
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
3-[1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]pentan-2-yl]-1,1-diethylurea
CID 70825263
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide (CID 75288891) is N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2CC(NC(=O)c1cncnc1)c1ccccc1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide?
The InChIKey is KIZHSPGKYIYTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O/c1-30-15-21-18-34-36(26-11-9-25(31)10-12-26)28(21)14-24(30)8-7-23(30)13-27(20-5-3-2-4-6-20)35-29(37)22-16-32-19-33-17-22/h2-6,9-12,14,16-19,23,27H,7-8,13,15H2,1H3,(H,35,37).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide?
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 75288891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).