(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H37F2N5O6 — CID 71259092

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3N3CCCC3=O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37F2N5O6/c1-18-22-8-7-13-47-31(22)24(37)15-23(18)30-29(32(34(45)46)48-35(3,4)5)19(2)39-27-16-25(40-42(27)30)33(44)38-17-20-10-11-21(36)14-26(20)41-12-6-9-28(41)43/h10-11,14-16,32H,6-9,12-13,17H2,1-5H3,(H,38,44)(H,45,46)/t32-/m0/s1
InChIKeyQNFSHOHDXKROTB-YTTGMZPUSA-N
MW661.71 g/mol
LogP5.61
Rot. Bonds8

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71259092) has the molecular formula C35H37F2N5O6 and a molecular weight of 661.71 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71259092
Molecular FormulaC35H37F2N5O6
Molecular Weight661.71 g/mol
Exact Mass661.27
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3N3CCCC3=O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37F2N5O6/c1-18-22-8-7-13-47-31(22)24(37)15-23(18)30-29(32(34(45)46)48-35(3,4)5)19(2)39-27-16-25(40-42(27)30)33(44)38-17-20-10-11-21(36)14-26(20)41-12-6-9-28(41)43/h10-11,14-16,32H,6-9,12-13,17H2,1-5H3,(H,38,44)(H,45,46)/t32-/m0/s1
InChIKeyQNFSHOHDXKROTB-YTTGMZPUSA-N
XLogP5.61
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71259092) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCc3ccc(F)cc3N3CCCC3=O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QNFSHOHDXKROTB-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H37F2N5O6/c1-18-22-8-7-13-47-31(22)24(37)15-23(18)30-29(32(34(45)46)48-35(3,4)5)19(2)39-27-16-25(40-42(27)30)33(44)38-17-20-10-11-21(36)14-26(20)41-12-6-9-28(41)43/h10-11,14-16,32H,6-9,12-13,17H2,1-5H3,(H,38,44)(H,45,46)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 661.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[4-fluoro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71259092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).