1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C24H32FN5O4 — CID 72720663

IUPAC1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@@H]2CCCC(C)(C)C2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C24H32FN5O4/c1-24(2)10-6-7-14(11-24)27-23(33)20-21(34-3)16(25)12-29(20)18(31)13-30-17-9-5-4-8-15(17)19(28-30)22(26)32/h4-5,8-9,14,16,20-21H,6-7,10-13H2,1-3H3,(H2,26,32)(H,27,33)/t14-,16+,20+,21-/m1/s1
InChIKeyVNIUXPGGFOMUNC-IEARMKQFSA-N
MW473.55 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72720663) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72720663
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)N[C@@H]2CCCC(C)(C)C2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C24H32FN5O4/c1-24(2)10-6-7-14(11-24)27-23(33)20-21(34-3)16(25)12-29(20)18(31)13-30-17-9-5-4-8-15(17)19(28-30)22(26)32/h4-5,8-9,14,16,20-21H,6-7,10-13H2,1-3H3,(H2,26,32)(H,27,33)/t14-,16+,20+,21-/m1/s1
InChIKeyVNIUXPGGFOMUNC-IEARMKQFSA-N
XLogP1.78
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
AB-Chminaca
CID 44206133
Amb-fubinaca
CID 119026173
MDMB-Fubinaca
CID 119025665
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
MDMB-4en-PINACA
CID 155804661
Adb-fubinaca
CID 58124399
5F-Adb
CID 121491649

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72720663) is 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)N[C@@H]2CCCC(C)(C)C2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VNIUXPGGFOMUNC-IEARMKQFSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-24(2)10-6-7-14(11-24)27-23(33)20-21(34-3)16(25)12-29(20)18(31)13-30-17-9-5-4-8-15(17)19(28-30)22(26)32/h4-5,8-9,14,16,20-21H,6-7,10-13H2,1-3H3,(H2,26,32)(H,27,33)/t14-,16+,20+,21-/m1/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72720663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).