4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide

C33H29Cl3F2N4O2 — CID 169264645

IUPAC4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide
SMILESCC(C)(O)c1cc([C@@H](CNC(=O)c2cc(Cl)c(N)c(/C=N/C3CC3)c2)c2ccccc2)nc(-c2ccc(F)c(Cl)c2Cl)c1F
InChIInChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-14-26(42-31(29(23)38)21-10-11-25(37)28(36)27(21)35)22(17-6-4-3-5-7-17)16-41-32(43)18-12-19(15-40-20-8-9-20)30(39)24(34)13-18/h3-7,10-15,20,22,44H,8-9,16,39H2,1-2H3,(H,41,43)/b40-15+/t22-/m0/s1
InChIKeyVBQYJUBSVCWLKA-YXMCZONRSA-N
MW657.98 g/mol
LogP7.94
Rot. Bonds9

About 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide

4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide (PubChem CID 169264645) has the molecular formula C33H29Cl3F2N4O2 and a molecular weight of 657.98 g/mol. Its IUPAC name is 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide
PubChem CID169264645
Molecular FormulaC33H29Cl3F2N4O2
Molecular Weight657.98 g/mol
Exact Mass656.13
IUPAC Name4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide
SMILESCC(C)(O)c1cc([C@@H](CNC(=O)c2cc(Cl)c(N)c(/C=N/C3CC3)c2)c2ccccc2)nc(-c2ccc(F)c(Cl)c2Cl)c1F
InChIInChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-14-26(42-31(29(23)38)21-10-11-25(37)28(36)27(21)35)22(17-6-4-3-5-7-17)16-41-32(43)18-12-19(15-40-20-8-9-20)30(39)24(34)13-18/h3-7,10-15,20,22,44H,8-9,16,39H2,1-2H3,(H,41,43)/b40-15+/t22-/m0/s1
InChIKeyVBQYJUBSVCWLKA-YXMCZONRSA-N
XLogP7.94
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide?
The IUPAC name of 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide (CID 169264645) is 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide.
What is the SMILES notation for 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide?
The canonical SMILES for 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide is CC(C)(O)c1cc([C@@H](CNC(=O)c2cc(Cl)c(N)c(/C=N/C3CC3)c2)c2ccccc2)nc(-c2ccc(F)c(Cl)c2Cl)c1F.
What is the InChIKey of 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide?
The InChIKey is VBQYJUBSVCWLKA-YXMCZONRSA-N. The full InChI is InChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-14-26(42-31(29(23)38)21-10-11-25(37)28(36)27(21)35)22(17-6-4-3-5-7-17)16-41-32(43)18-12-19(15-40-20-8-9-20)30(39)24(34)13-18/h3-7,10-15,20,22,44H,8-9,16,39H2,1-2H3,(H,41,43)/b40-15+/t22-/m0/s1.
What are the key properties of 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide?
4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide has a molecular weight of 657.98 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]benzamide is sourced from PubChem (CID 169264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).