N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide

C22H25FN4O2 — CID 69373413

IUPACN-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)C2CC2)cc2cc(F)ccc21
InChIInChI=1S/C22H25FN4O2/c1-27-19-9-8-15(23)10-14(19)11-20(27)22(29)25-17-5-3-2-4-16(17)21(28)26-18(12-24)13-6-7-13/h8-11,13,16-18H,2-7H2,1H3,(H,25,29)(H,26,28)/t16-,17+,18?/m1/s1
InChIKeyGWLCTYQMQZIDHY-DVKDBIPTSA-N
MW396.47 g/mol
LogP3.02
Rot. Bonds5

About N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide

N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide (PubChem CID 69373413) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide
PubChem CID69373413
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)C2CC2)cc2cc(F)ccc21
InChIInChI=1S/C22H25FN4O2/c1-27-19-9-8-15(23)10-14(19)11-20(27)22(29)25-17-5-3-2-4-16(17)21(28)26-18(12-24)13-6-7-13/h8-11,13,16-18H,2-7H2,1H3,(H,25,29)(H,26,28)/t16-,17+,18?/m1/s1
InChIKeyGWLCTYQMQZIDHY-DVKDBIPTSA-N
XLogP3.02
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide (CID 69373413) is N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)C2CC2)cc2cc(F)ccc21.
What is the InChIKey of N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide?
The InChIKey is GWLCTYQMQZIDHY-DVKDBIPTSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-27-19-9-8-15(23)10-14(19)11-20(27)22(29)25-17-5-3-2-4-16(17)21(28)26-18(12-24)13-6-7-13/h8-11,13,16-18H,2-7H2,1H3,(H,25,29)(H,26,28)/t16-,17+,18?/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide?
N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide is sourced from PubChem (CID 69373413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).