N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H28F3N5O4 — CID 146524687

IUPACN-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C(=O)Nc1cc2c(cc1F)C1(CCOCC1)C(=O)N2)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F3N5O4/c1-33-19(4-9-29-33)21(34)32-20(14-2-5-25(27,28)6-3-14)22(35)30-18-13-17-15(12-16(18)26)24(23(36)31-17)7-10-37-11-8-24/h4,9,12-14,20H,2-3,5-8,10-11H2,1H3,(H,30,35)(H,31,36)(H,32,34)
InChIKeyFFVQLOSJJLWTEY-UHFFFAOYSA-N
MW519.52 g/mol
LogP3.12
Rot. Bonds5

About N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 146524687) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID146524687
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC NameN-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C(=O)Nc1cc2c(cc1F)C1(CCOCC1)C(=O)N2)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F3N5O4/c1-33-19(4-9-29-33)21(34)32-20(14-2-5-25(27,28)6-3-14)22(35)30-18-13-17-15(12-16(18)26)24(23(36)31-17)7-10-37-11-8-24/h4,9,12-14,20H,2-3,5-8,10-11H2,1H3,(H,30,35)(H,31,36)(H,32,34)
InChIKeyFFVQLOSJJLWTEY-UHFFFAOYSA-N
XLogP3.12
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 146524687) is N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(C(=O)Nc1cc2c(cc1F)C1(CCOCC1)C(=O)N2)C1CCC(F)(F)CC1.
What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FFVQLOSJJLWTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c1-33-19(4-9-29-33)21(34)32-20(14-2-5-25(27,28)6-3-14)22(35)30-18-13-17-15(12-16(18)26)24(23(36)31-17)7-10-37-11-8-24/h4,9,12-14,20H,2-3,5-8,10-11H2,1H3,(H,30,35)(H,31,36)(H,32,34).
What are the key properties of N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4-difluorocyclohexyl)-2-[(5-fluoro-2-oxospiro[1H-indole-3,4'-oxane]-6-yl)amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 146524687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).