[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate

C29H32FN3O5 — CID 118336008

IUPAC[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(C)(C)N)ccc2OCC2CC2)cc1F
InChIInChI=1S/C29H32FN3O5/c1-29(2,31)28(35)38-17-21-5-4-12-32-26(21)20-9-11-24(37-16-18-6-7-18)22(14-20)27(34)33-15-19-8-10-25(36-3)23(30)13-19/h4-5,8-14,18H,6-7,15-17,31H2,1-3H3,(H,33,34)
InChIKeyPQGFRLOXQGLQDP-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.40
Rot. Bonds11

About [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate

[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate (PubChem CID 118336008) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate
PubChem CID118336008
Molecular FormulaC29H32FN3O5
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(C)(C)N)ccc2OCC2CC2)cc1F
InChIInChI=1S/C29H32FN3O5/c1-29(2,31)28(35)38-17-21-5-4-12-32-26(21)20-9-11-24(37-16-18-6-7-18)22(14-20)27(34)33-15-19-8-10-25(36-3)23(30)13-19/h4-5,8-14,18H,6-7,15-17,31H2,1-3H3,(H,33,34)
InChIKeyPQGFRLOXQGLQDP-UHFFFAOYSA-N
XLogP4.40
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]benzamide
CID 126629412
N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]-2-(2-methylbutoxy)benzamide
CID 144908484
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 118336186
2-(cyclopropylmethoxy)-N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-2-pyridinyl]benzamide
CID 126629419
2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]-N-methylbenzamide
CID 144908491
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118335951
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[3-(hydroxymethyl)-4-pyridinyl]benzamide
CID 126629287
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[5-(hydroxymethyl)-1,3-thiazol-4-yl]benzamide
CID 126629314
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-(2-hydroxyethyl)phenyl]pyridine-3-carboxamide
CID 118335978
1-[2-(cyclopropylmethoxy)-5-[3-(hydroxymethyl)-2-pyridinyl]phenyl]ethanone
CID 123689350
2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1H-pyrazol-5-yl]benzamide
CID 126629310
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate?
The IUPAC name of [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate (CID 118336008) is [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate.
What is the SMILES notation for [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate?
The canonical SMILES for [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate is COc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(C)(C)N)ccc2OCC2CC2)cc1F.
What is the InChIKey of [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate?
The InChIKey is PQGFRLOXQGLQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-29(2,31)28(35)38-17-21-5-4-12-32-26(21)20-9-11-24(37-16-18-6-7-18)22(14-20)27(34)33-15-19-8-10-25(36-3)23(30)13-19/h4-5,8-14,18H,6-7,15-17,31H2,1-3H3,(H,33,34).
What are the key properties of [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate?
[2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate has a molecular weight of 521.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethoxy)-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 118336008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).