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

C23H30FN5O3 — CID 72720661

IUPAC1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC1(C)CCC[C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C23H30FN5O3/c1-23(2)9-5-6-15(11-23)26-22(32)18-10-14(24)12-28(18)19(30)13-29-17-8-4-3-7-16(17)20(27-29)21(25)31/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H2,25,31)(H,26,32)/t14-,15-,18+/m1/s1
InChIKeyLCKQOVSSOIDDNA-RKVPGOIHSA-N
MW443.52 g/mol
LogP2.16
Rot. Bonds5

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

1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72720661) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72720661
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC1(C)CCC[C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C23H30FN5O3/c1-23(2)9-5-6-15(11-23)26-22(32)18-10-14(24)12-28(18)19(30)13-29-17-8-4-3-7-16(17)20(27-29)21(25)31/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H2,25,31)(H,26,32)/t14-,15-,18+/m1/s1
InChIKeyLCKQOVSSOIDDNA-RKVPGOIHSA-N
XLogP2.16
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72720661) is 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CC1(C)CCC[C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LCKQOVSSOIDDNA-RKVPGOIHSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-23(2)9-5-6-15(11-23)26-22(32)18-10-14(24)12-28(18)19(30)13-29-17-8-4-3-7-16(17)20(27-29)21(25)31/h3-4,7-8,14-15,18H,5-6,9-13H2,1-2H3,(H2,25,31)(H,26,32)/t14-,15-,18+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72720661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).