N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide

C28H30FN5O2 — CID 146208909

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(CN3CCCC3)cc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C28H30FN5O2/c1-36-23-6-4-5-20(14-23)26(16-30)31-28(35)22-12-18(17-34-9-2-3-10-34)11-21(13-22)19-7-8-25-24(15-19)27(29)33-32-25/h4-8,11-15,26H,2-3,9-10,16-17,30H2,1H3,(H,31,35)(H,32,33)
InChIKeyDVDDMAXPSJCISW-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.40
Rot. Bonds8

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide

N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 146208909) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID146208909
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc(CN3CCCC3)cc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C28H30FN5O2/c1-36-23-6-4-5-20(14-23)26(16-30)31-28(35)22-12-18(17-34-9-2-3-10-34)11-21(13-22)19-7-8-25-24(15-19)27(29)33-32-25/h4-8,11-15,26H,2-3,9-10,16-17,30H2,1H3,(H,31,35)(H,32,33)
InChIKeyDVDDMAXPSJCISW-UHFFFAOYSA-N
XLogP4.40
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide (CID 146208909) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide is COc1cccc(C(CN)NC(=O)c2cc(CN3CCCC3)cc(-c3ccc4n[nH]c(F)c4c3)c2)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is DVDDMAXPSJCISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-36-23-6-4-5-20(14-23)26(16-30)31-28(35)22-12-18(17-34-9-2-3-10-34)11-21(13-22)19-7-8-25-24(15-19)27(29)33-32-25/h4-8,11-15,26H,2-3,9-10,16-17,30H2,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 487.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)-5-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 146208909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).