4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C30H21ClF2N6O5 — CID 25017366

IUPAC4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
InChIInChI=1S/C30H21ClF2N6O5/c31-20-3-1-2-4-23(20)38-27(40)19-15-36-39-25(29(42)35-13-16-5-8-18(9-6-16)30(43)44)12-24(37-26(19)39)28(41)34-14-17-7-10-21(32)22(33)11-17/h1-12,15H,13-14H2,(H,34,41)(H,35,42)(H,38,40)(H,43,44)
InChIKeyFSEXISWUVMCCMB-UHFFFAOYSA-N
MW618.98 g/mol
LogP4.47
Rot. Bonds9

About 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 25017366) has the molecular formula C30H21ClF2N6O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID25017366
Molecular FormulaC30H21ClF2N6O5
Molecular Weight618.98 g/mol
Exact Mass618.12
IUPAC Name4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1
InChIInChI=1S/C30H21ClF2N6O5/c31-20-3-1-2-4-23(20)38-27(40)19-15-36-39-25(29(42)35-13-16-5-8-18(9-6-16)30(43)44)12-24(37-26(19)39)28(41)34-14-17-7-10-21(32)22(33)11-17/h1-12,15H,13-14H2,(H,34,41)(H,35,42)(H,38,40)(H,43,44)
InChIKeyFSEXISWUVMCCMB-UHFFFAOYSA-N
XLogP4.47
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.98
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 25017366) is 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1.
What is the InChIKey of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FSEXISWUVMCCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N6O5/c31-20-3-1-2-4-23(20)38-27(40)19-15-36-39-25(29(42)35-13-16-5-8-18(9-6-16)30(43)44)12-24(37-26(19)39)28(41)34-14-17-7-10-21(32)22(33)11-17/h1-12,15H,13-14H2,(H,34,41)(H,35,42)(H,38,40)(H,43,44).
What are the key properties of 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 618.98 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 25017366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).