(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

C26H28FN3 — CID 58242824

IUPAC(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CCCCc1ccccn1
InChIInChI=1S/C26H28FN3/c1-26-17-19-18-29-30(24-13-11-22(27)12-14-24)25(19)16-21(26)10-9-20(26)6-2-3-7-23-8-4-5-15-28-23/h4-5,8,11-16,18,20H,2-3,6-7,9-10,17H2,1H3/t20-,26+/m0/s1
InChIKeyQMFOAKRKOAHXBI-RXFWQSSRSA-N
MW401.53 g/mol
LogP6.18
Rot. Bonds6

About (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (PubChem CID 58242824) has the molecular formula C26H28FN3 and a molecular weight of 401.53 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
PubChem CID58242824
Molecular FormulaC26H28FN3
Molecular Weight401.53 g/mol
Exact Mass401.23
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CCCCc1ccccn1
InChIInChI=1S/C26H28FN3/c1-26-17-19-18-29-30(24-13-11-22(27)12-14-24)25(19)16-21(26)10-9-20(26)6-2-3-7-23-8-4-5-15-28-23/h4-5,8,11-16,18,20H,2-3,6-7,9-10,17H2,1H3/t20-,26+/m0/s1
InChIKeyQMFOAKRKOAHXBI-RXFWQSSRSA-N
XLogP6.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819418
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(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
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 75288982
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819412
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine
CID 70973347
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-2-phenylethenesulfonamide
CID 123410176

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (CID 58242824) is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CCCCc1ccccn1.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The InChIKey is QMFOAKRKOAHXBI-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H28FN3/c1-26-17-19-18-29-30(24-13-11-22(27)12-14-24)25(19)16-21(26)10-9-20(26)6-2-3-7-23-8-4-5-15-28-23/h4-5,8,11-16,18,20H,2-3,6-7,9-10,17H2,1H3/t20-,26+/m0/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole has a molecular weight of 401.53 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is sourced from PubChem (CID 58242824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).