2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide

C31H34F2N4O3 — CID 52934034

IUPAC2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(F)cnc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1
InChIInChI=1S/C31H34F2N4O3/c1-29(2,18-38)36-28(39)25-14-23(33)17-34-26(25)10-12-30(40)11-9-21-13-27-19(15-31(21,30)20-3-4-20)16-35-37(27)24-7-5-22(32)6-8-24/h5-8,13-14,16-17,20,38,40H,3-4,9-12,15,18H2,1-2H3,(H,36,39)/t30-,31-/m1/s1
InChIKeyYIMJYBKHPWYBMI-FIRIVFDPSA-N
MW548.63 g/mol
LogP4.54
Rot. Bonds8

About 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide

2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide (PubChem CID 52934034) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
PubChem CID52934034
Molecular FormulaC31H34F2N4O3
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(F)cnc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1
InChIInChI=1S/C31H34F2N4O3/c1-29(2,18-38)36-28(39)25-14-23(33)17-34-26(25)10-12-30(40)11-9-21-13-27-19(15-31(21,30)20-3-4-20)16-35-37(27)24-7-5-22(32)6-8-24/h5-8,13-14,16-17,20,38,40H,3-4,9-12,15,18H2,1-2H3,(H,36,39)/t30-,31-/m1/s1
InChIKeyYIMJYBKHPWYBMI-FIRIVFDPSA-N
XLogP4.54
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

2-[2-[2-[(4aR,5S)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-2-hydroxypropanoic acid
CID 86669844
(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 52934497
2-[2-[4a-ethyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]pyridine-3-carboxamide
CID 75964928
2-[2-[4a-cyclopropyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]ethyl]-5-fluoropyridine-3-carboxamide
CID 123802865
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 24964076
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide
CID 143674292
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
N-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]acetamide
CID 24945224
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-3-fluorobenzamide
CID 71452929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide (CID 52934034) is 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide is CC(C)(CO)NC(=O)c1cc(F)cnc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C1CC1.
What is the InChIKey of 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
The InChIKey is YIMJYBKHPWYBMI-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c1-29(2,18-38)36-28(39)25-14-23(33)17-34-26(25)10-12-30(40)11-9-21-13-27-19(15-31(21,30)20-3-4-20)16-35-37(27)24-7-5-22(32)6-8-24/h5-8,13-14,16-17,20,38,40H,3-4,9-12,15,18H2,1-2H3,(H,36,39)/t30-,31-/m1/s1.
What are the key properties of 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide?
2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,5R)-4a-cyclopropyl-1-(4-fluorophenyl)-5-hydroxy-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 52934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).