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

C31H32ClFN4O5 — CID 86301839

IUPAC(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3c(-c4ccc5c(c4Cl)NCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)ccc1F
InChIInChI=1S/C31H32ClFN4O5/c1-16-12-18(6-8-20(16)33)14-35-29(38)21-13-22-25(19-7-9-23-27(26(19)32)34-10-11-41-23)24(17(2)15-37(22)36-21)28(30(39)40)42-31(3,4)5/h6-9,12-13,15,28,34H,10-11,14H2,1-5H3,(H,35,38)(H,39,40)/t28-/m0/s1
InChIKeySVDHERPQDVBDEQ-NDEPHWFRSA-N
MW595.07 g/mol
LogP6.09
Rot. Bonds7

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

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86301839) has the molecular formula C31H32ClFN4O5 and a molecular weight of 595.07 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86301839
Molecular FormulaC31H32ClFN4O5
Molecular Weight595.07 g/mol
Exact Mass594.20
IUPAC Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(CNC(=O)c2cc3c(-c4ccc5c(c4Cl)NCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)ccc1F
InChIInChI=1S/C31H32ClFN4O5/c1-16-12-18(6-8-20(16)33)14-35-29(38)21-13-22-25(19-7-9-23-27(26(19)32)34-10-11-41-23)24(17(2)15-37(22)36-21)28(30(39)40)42-31(3,4)5/h6-9,12-13,15,28,34H,10-11,14H2,1-5H3,(H,35,38)(H,39,40)/t28-/m0/s1
InChIKeySVDHERPQDVBDEQ-NDEPHWFRSA-N
XLogP6.09
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-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-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86301839) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CNC(=O)c2cc3c(-c4ccc5c(c4Cl)NCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)ccc1F.
What is the InChIKey of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SVDHERPQDVBDEQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32ClFN4O5/c1-16-12-18(6-8-20(16)33)14-35-29(38)21-13-22-25(19-7-9-23-27(26(19)32)34-10-11-41-23)24(17(2)15-37(22)36-21)28(30(39)40)42-31(3,4)5/h6-9,12-13,15,28,34H,10-11,14H2,1-5H3,(H,35,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 595.07 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86301839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).