N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C27H34FN5O3 — CID 76526875

IUPACN-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)CC32)ccn1
InChIInChI=1S/C27H34FN5O3/c1-16-12-17(9-11-30-16)24-22-13-18(7-8-23(22)32-33-24)25(34)31-20-5-3-10-27(15-20,26(29)35)36-21-6-2-4-19(28)14-21/h2,4,6,9,11-12,14,18,20,22-24,32-33H,3,5,7-8,10,13,15H2,1H3,(H2,29,35)(H,31,34)
InChIKeyZKAUDSAUYKAZOL-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.82
Rot. Bonds6

About N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76526875) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76526875
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC NameN-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)CC32)ccn1
InChIInChI=1S/C27H34FN5O3/c1-16-12-17(9-11-30-16)24-22-13-18(7-8-23(22)32-33-24)25(34)31-20-5-3-10-27(15-20,26(29)35)36-21-6-2-4-19(28)14-21/h2,4,6,9,11-12,14,18,20,22-24,32-33H,3,5,7-8,10,13,15H2,1H3,(H2,29,35)(H,31,34)
InChIKeyZKAUDSAUYKAZOL-UHFFFAOYSA-N
XLogP2.82
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76526875) is N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)CC32)ccn1.
What is the InChIKey of N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is ZKAUDSAUYKAZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-16-12-17(9-11-30-16)24-22-13-18(7-8-23(22)32-33-24)25(34)31-20-5-3-10-27(15-20,26(29)35)36-21-6-2-4-19(28)14-21/h2,4,6,9,11-12,14,18,20,22-24,32-33H,3,5,7-8,10,13,15H2,1H3,(H2,29,35)(H,31,34).
What are the key properties of N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-3-(3-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76526875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).