(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31F2N5O5 — CID 71259097

IUPAC(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F
InChIInChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40)/t27-/m0/s1
InChIKeyDNYAYTSCABULRQ-MHZLTWQESA-N
MW579.60 g/mol
LogP4.97
Rot. Bonds7

About (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71259097) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71259097
Molecular FormulaC30H31F2N5O5
Molecular Weight579.60 g/mol
Exact Mass579.23
IUPAC Name(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F
InChIInChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40)/t27-/m0/s1
InChIKeyDNYAYTSCABULRQ-MHZLTWQESA-N
XLogP4.97
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(1S)-4-methyl-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000718
2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 70660318
(2S)-2-tert-butoxy-2-[2-[(3-ethyl-4-fluoro-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258177
(2S)-2-tert-butoxy-2-[2-(cyclohexylmethylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258195
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-2-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258201
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-[(4-fluoro-3-propyl-phenyl)methylcarbamoyl]-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258202
(2S)-2-tert-butoxy-2-[2-[(4-fluoro-3-methoxy-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258205
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-2-(2-morpholinoethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258208
(2S)-2-tert-butoxy-2-[2-(3,3-dimethylbutylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258215
(2S)-2-tert-butoxy-2-[2-(2-cyclohexylethylcarbamoyl)-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258306
(2S)-2-tert-butoxy-2-[2-[(3-cyclopropyl-4-fluoro-phenyl)methylcarbamoyl]-7-(8-fluoro-5-methyl-chroman-6-yl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258326
(2S)-2-tert-butoxy-2-[7-(8-fluoro-5-methyl-chroman-6-yl)-2-(isopentylcarbamoyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 71258330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71259097) is (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc5c(cc4F)OCCN5)n3n2)ccc1F.
What is the InChIKey of (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DNYAYTSCABULRQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-15-10-17(6-7-19(15)31)14-34-28(38)22-13-24-35-16(2)25(27(29(39)40)42-30(3,4)5)26(37(24)36-22)18-11-21-23(12-20(18)32)41-9-8-33-21/h6-7,10-13,27,33H,8-9,14H2,1-5H3,(H,34,38)(H,39,40)/t27-/m0/s1.
What are the key properties of (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71259097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).