N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide

C26H32ClFN6O3 — CID 156897335

IUPACN-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide
SMILESCn1nc(C2CC3CC(CNC(=O)C4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C26H32ClFN6O3/c1-34-24(29)22(26(37)32-18-2-3-20(28)19(27)11-18)23(33-34)17-8-15-6-13(7-16(15)9-17)12-31-25(36)14-4-5-30-21(35)10-14/h2-3,11,13-17H,4-10,12,29H2,1H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyOYXJXUMZKIZGAS-UHFFFAOYSA-N
MW531.03 g/mol
LogP3.21
Rot. Bonds6

About N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide

N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide (PubChem CID 156897335) has the molecular formula C26H32ClFN6O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide
PubChem CID156897335
Molecular FormulaC26H32ClFN6O3
Molecular Weight531.03 g/mol
Exact Mass530.22
IUPAC NameN-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide
SMILESCn1nc(C2CC3CC(CNC(=O)C4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C26H32ClFN6O3/c1-34-24(29)22(26(37)32-18-2-3-20(28)19(27)11-18)23(33-34)17-8-15-6-13(7-16(15)9-17)12-31-25(36)14-4-5-30-21(35)10-14/h2-3,11,13-17H,4-10,12,29H2,1H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyOYXJXUMZKIZGAS-UHFFFAOYSA-N
XLogP3.21
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 166809993
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-[[(2,4-difluorophenyl)sulfonylamino]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810222
5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166593095
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577
5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
CID 175410683
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810079
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-4-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 166810163

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide?
The IUPAC name of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide (CID 156897335) is N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide.
What is the SMILES notation for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide?
The canonical SMILES for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide is Cn1nc(C2CC3CC(CNC(=O)C4CCNC(=O)C4)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide?
The InChIKey is OYXJXUMZKIZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O3/c1-34-24(29)22(26(37)32-18-2-3-20(28)19(27)11-18)23(33-34)17-8-15-6-13(7-16(15)9-17)12-31-25(36)14-4-5-30-21(35)10-14/h2-3,11,13-17H,4-10,12,29H2,1H3,(H,30,35)(H,31,36)(H,32,37).
What are the key properties of N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide?
N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-2-oxopiperidine-4-carboxamide is sourced from PubChem (CID 156897335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).