2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide

C33H28FN7O2 — CID 171922002

IUPAC2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESNCc1ccc(CC(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c(F)c1O
InChIInChI=1S/C33H28FN7O2/c34-29-22(10-11-23(18-35)30(29)43)17-28(42)38-19-20-8-12-24(13-9-20)41-32(25-7-4-16-37-31(25)36)40-27-15-14-26(39-33(27)41)21-5-2-1-3-6-21/h1-16,43H,17-19,35H2,(H2,36,37)(H,38,42)
InChIKeyRXMWBSCHYPQFDY-UHFFFAOYSA-N
MW573.63 g/mol
LogP4.89
Rot. Bonds8

About 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide

2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide (PubChem CID 171922002) has the molecular formula C33H28FN7O2 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide
PubChem CID171922002
Molecular FormulaC33H28FN7O2
Molecular Weight573.63 g/mol
Exact Mass573.23
IUPAC Name2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide
SMILESNCc1ccc(CC(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c(F)c1O
InChIInChI=1S/C33H28FN7O2/c34-29-22(10-11-23(18-35)30(29)43)17-28(42)38-19-20-8-12-24(13-9-20)41-32(25-7-4-16-37-31(25)36)40-27-15-14-26(39-33(27)41)21-5-2-1-3-6-21/h1-16,43H,17-19,35H2,(H2,36,37)(H,38,42)
InChIKeyRXMWBSCHYPQFDY-UHFFFAOYSA-N
XLogP4.89
TPSA144.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide (CID 171922002) is 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide is NCc1ccc(CC(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c(F)c1O.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide?
The InChIKey is RXMWBSCHYPQFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O2/c34-29-22(10-11-23(18-35)30(29)43)17-28(42)38-19-20-8-12-24(13-9-20)41-32(25-7-4-16-37-31(25)36)40-27-15-14-26(39-33(27)41)21-5-2-1-3-6-21/h1-16,43H,17-19,35H2,(H2,36,37)(H,38,42).
What are the key properties of 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide?
2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide has a molecular weight of 573.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-fluoro-3-hydroxyphenyl]-N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 171922002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).