(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid

C28H22F5N5O4 — CID 143588414

IUPAC(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid
SMILESCC1=C(C(=O)O)CC=CC2=C1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C28H22F5N5O4/c1-13-15-6-8-21(17(15)4-2-3-16(13)27(41)42)37-26(40)23-10-22(36-24-20(30)12-35-38(23)24)25(39)34-11-14-5-7-19(29)18(9-14)28(31,32)33/h2,4-5,7,9-10,12,21H,3,6,8,11H2,1H3,(H,34,39)(H,37,40)(H,41,42)/t21-/m0/s1
InChIKeyVMPMQSXXMUNYPQ-NRFANRHFSA-N
MW587.51 g/mol
LogP4.51
Rot. Bonds6

About (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid

(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid (PubChem CID 143588414) has the molecular formula C28H22F5N5O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid
PubChem CID143588414
Molecular FormulaC28H22F5N5O4
Molecular Weight587.51 g/mol
Exact Mass587.16
IUPAC Name(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid
SMILESCC1=C(C(=O)O)CC=CC2=C1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C28H22F5N5O4/c1-13-15-6-8-21(17(15)4-2-3-16(13)27(41)42)37-26(40)23-10-22(36-24-20(30)12-35-38(23)24)25(39)34-11-14-5-7-19(29)18(9-14)28(31,32)33/h2,4-5,7,9-10,12,21H,3,6,8,11H2,1H3,(H,34,39)(H,37,40)(H,41,42)/t21-/m0/s1
InChIKeyVMPMQSXXMUNYPQ-NRFANRHFSA-N
XLogP4.51
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775229
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 11541314
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-pyrazolo[1,5-a]pyrimidin-5-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 11591936
N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1733311
N-(sec-butyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124930
(3R)-3-(2,4-difluorophenyl)-3-([1,2,4]triazolo[1,5-a]pyridine-5-carbonylamino)propanoic acid
CID 176491791
N-isopropyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2871232
7-ethyl-N~5~-(4-fluorobenzyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040817
7-Ethyl-N-[(3-fluorophenyl)methyl]pyrazolo[1,5-A]pyrimidine-5-carboxamide
CID 53040820
7-Tert-butyl-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-A]pyrimidine-5-carboxamide
CID 53040929
N-[(4-Fluorophenyl)methyl]-7-(pyrrolidin-1-YL)pyrazolo[1,5-A]pyrimidine-5-carboxamide
CID 53171802

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid (CID 143588414) is (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid is CC1=C(C(=O)O)CC=CC2=C1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid?
The InChIKey is VMPMQSXXMUNYPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22F5N5O4/c1-13-15-6-8-21(17(15)4-2-3-16(13)27(41)42)37-26(40)23-10-22(36-24-20(30)12-35-38(23)24)25(39)34-11-14-5-7-19(29)18(9-14)28(31,32)33/h2,4-5,7,9-10,12,21H,3,6,8,11H2,1H3,(H,34,39)(H,37,40)(H,41,42)/t21-/m0/s1.
What are the key properties of (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid?
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid has a molecular weight of 587.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-1,2,3,6-tetrahydroazulene-5-carboxylic acid is sourced from PubChem (CID 143588414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).