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

C31H23ClF2N6O5 — CID 25018635

IUPAC4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23ClF2N6O5/c1-16(18-7-9-19(10-8-18)31(44)45)37-30(43)26-13-25(29(42)35-14-17-6-11-22(33)23(34)12-17)38-27-20(15-36-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-13,15-16H,14H2,1H3,(H,35,42)(H,37,43)(H,39,41)(H,44,45)/t16-/m0/s1
InChIKeyVONIJTILDPAVIL-INIZCTEOSA-N
MW633.01 g/mol
LogP5.03
Rot. Bonds9

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

4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 25018635) has the molecular formula C31H23ClF2N6O5 and a molecular weight of 633.01 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID25018635
Molecular FormulaC31H23ClF2N6O5
Molecular Weight633.01 g/mol
Exact Mass632.14
IUPAC Name4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23ClF2N6O5/c1-16(18-7-9-19(10-8-18)31(44)45)37-30(43)26-13-25(29(42)35-14-17-6-11-22(33)23(34)12-17)38-27-20(15-36-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-13,15-16H,14H2,1H3,(H,35,42)(H,37,43)(H,39,41)(H,44,45)/t16-/m0/s1
InChIKeyVONIJTILDPAVIL-INIZCTEOSA-N
XLogP5.03
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 25018635) is 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VONIJTILDPAVIL-INIZCTEOSA-N. The full InChI is InChI=1S/C31H23ClF2N6O5/c1-16(18-7-9-19(10-8-18)31(44)45)37-30(43)26-13-25(29(42)35-14-17-6-11-22(33)23(34)12-17)38-27-20(15-36-40(26)27)28(41)39-24-5-3-2-4-21(24)32/h2-13,15-16H,14H2,1H3,(H,35,42)(H,37,43)(H,39,41)(H,44,45)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 633.01 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 25018635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).