N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride

C39H45Cl3N6O4 — CID 167550462

IUPACN-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CN.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H26ClN3O3.C17H18ClN3O.ClH/c1-13-9-15(7-8-16(13)11-25-21(28)29-22(2,3)4)17-10-19(24-12-18(17)23)26-20(27)14-5-6-14;1-10-6-12(4-5-13(10)8-19)14-7-16(20-9-15(14)18)21-17(22)11-2-3-11;/h7-10,12,14H,5-6,11H2,1-4H3,(H,25,28)(H,24,26,27);4-7,9,11H,2-3,8,19H2,1H3,(H,20,21,22);1H
InChIKeyJCQVXAFDEPGXBC-UHFFFAOYSA-N
MW768.19 g/mol
LogP9.02
Rot. Bonds9

About N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride

N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride (PubChem CID 167550462) has the molecular formula C39H45Cl3N6O4 and a molecular weight of 768.19 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride
PubChem CID167550462
Molecular FormulaC39H45Cl3N6O4
Molecular Weight768.19 g/mol
Exact Mass766.26
IUPAC NameN-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CN.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C22H26ClN3O3.C17H18ClN3O.ClH/c1-13-9-15(7-8-16(13)11-25-21(28)29-22(2,3)4)17-10-19(24-12-18(17)23)26-20(27)14-5-6-14;1-10-6-12(4-5-13(10)8-19)14-7-16(20-9-15(14)18)21-17(22)11-2-3-11;/h7-10,12,14H,5-6,11H2,1-4H3,(H,25,28)(H,24,26,27);4-7,9,11H,2-3,8,19H2,1H3,(H,20,21,22);1H
InChIKeyJCQVXAFDEPGXBC-UHFFFAOYSA-N
XLogP9.02
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.19
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride?
The IUPAC name of N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride (CID 167550462) is N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride is Cc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CN.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2Cl)ccc1CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride?
The InChIKey is JCQVXAFDEPGXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3.C17H18ClN3O.ClH/c1-13-9-15(7-8-16(13)11-25-21(28)29-22(2,3)4)17-10-19(24-12-18(17)23)26-20(27)14-5-6-14;1-10-6-12(4-5-13(10)8-19)14-7-16(20-9-15(14)18)21-17(22)11-2-3-11;/h7-10,12,14H,5-6,11H2,1-4H3,(H,25,28)(H,24,26,27);4-7,9,11H,2-3,8,19H2,1H3,(H,20,21,22);1H.
What are the key properties of N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride?
N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride has a molecular weight of 768.19 g/mol, XLogP of 9.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)-3-methylphenyl]-5-chloro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[5-chloro-2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 167550462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).