2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

C29H29F2N5O3 — CID 1056579

IUPAC2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2ccc(F)c(F)c2)C(C)C)cc1
InChIInChI=1S/C29H29F2N5O3/c1-18(2)35(29(38)32-21-10-15-24(30)25(31)16-21)17-26(37)33-28-27(20-8-6-5-7-9-20)19(3)34-36(28)22-11-13-23(39-4)14-12-22/h5-16,18H,17H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyNOUKHZACMFIBMP-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.02
Rot. Bonds8

About 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide

2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (PubChem CID 1056579) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
PubChem CID1056579
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2ccc(F)c(F)c2)C(C)C)cc1
InChIInChI=1S/C29H29F2N5O3/c1-18(2)35(29(38)32-21-10-15-24(30)25(31)16-21)17-26(37)33-28-27(20-8-6-5-7-9-20)19(3)34-36(28)22-11-13-23(39-4)14-12-22/h5-16,18H,17H2,1-4H3,(H,32,38)(H,33,37)
InChIKeyNOUKHZACMFIBMP-UHFFFAOYSA-N
XLogP6.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide (CID 1056579) is 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is COc1ccc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CN(C(=O)Nc2ccc(F)c(F)c2)C(C)C)cc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is NOUKHZACMFIBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-18(2)35(29(38)32-21-10-15-24(30)25(31)16-21)17-26(37)33-28-27(20-8-6-5-7-9-20)19(3)34-36(28)22-11-13-23(39-4)14-12-22/h5-16,18H,17H2,1-4H3,(H,32,38)(H,33,37).
What are the key properties of 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide?
2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 533.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1056579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).