8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide

C27H28BrFN4O3 — CID 122657516

IUPAC8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(CC(=O)NCC2CC2)Cc2ccccc2F)c2c1-c1cc(Br)ccc1OC2(C)C
InChIInChI=1S/C27H28BrFN4O3/c1-27(2)23-24(31-32(3)25(23)19-12-18(28)10-11-21(19)36-27)26(35)33(14-17-6-4-5-7-20(17)29)15-22(34)30-13-16-8-9-16/h4-7,10-12,16H,8-9,13-15H2,1-3H3,(H,30,34)
InChIKeyZEDFBJRSQZWXOD-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.78
Rot. Bonds7

About 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide

8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657516) has the molecular formula C27H28BrFN4O3 and a molecular weight of 555.45 g/mol. Its IUPAC name is 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657516
Molecular FormulaC27H28BrFN4O3
Molecular Weight555.45 g/mol
Exact Mass554.13
IUPAC Name8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(CC(=O)NCC2CC2)Cc2ccccc2F)c2c1-c1cc(Br)ccc1OC2(C)C
InChIInChI=1S/C27H28BrFN4O3/c1-27(2)23-24(31-32(3)25(23)19-12-18(28)10-11-21(19)36-27)26(35)33(14-17-6-4-5-7-20(17)29)15-22(34)30-13-16-8-9-16/h4-7,10-12,16H,8-9,13-15H2,1-3H3,(H,30,34)
InChIKeyZEDFBJRSQZWXOD-UHFFFAOYSA-N
XLogP4.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide (CID 122657516) is 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)N(CC(=O)NCC2CC2)Cc2ccccc2F)c2c1-c1cc(Br)ccc1OC2(C)C.
What is the InChIKey of 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is ZEDFBJRSQZWXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN4O3/c1-27(2)23-24(31-32(3)25(23)19-12-18(28)10-11-21(19)36-27)26(35)33(14-17-6-4-5-7-20(17)29)15-22(34)30-13-16-8-9-16/h4-7,10-12,16H,8-9,13-15H2,1-3H3,(H,30,34).
What are the key properties of 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).