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

C39H45ClF2N6O4 — CID 167562612

IUPACN-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride
SMILESCc1c(CN)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cl
InChIInChI=1S/C22H26FN3O3.C17H18FN3O.ClH/c1-13-16(12-25-21(28)29-22(2,3)4)7-8-17(19(13)23)15-9-10-24-18(11-15)26-20(27)14-5-6-14;1-10-13(9-19)4-5-14(16(10)18)12-6-7-20-15(8-12)21-17(22)11-2-3-11;/h7-11,14H,5-6,12H2,1-4H3,(H,25,28)(H,24,26,27);4-8,11H,2-3,9,19H2,1H3,(H,20,21,22);1H
InChIKeyZXKRKKILNSPNCH-UHFFFAOYSA-N
MW735.28 g/mol
LogP7.99
Rot. Bonds9

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

N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride (PubChem CID 167562612) has the molecular formula C39H45ClF2N6O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride
PubChem CID167562612
Molecular FormulaC39H45ClF2N6O4
Molecular Weight735.28 g/mol
Exact Mass734.32
IUPAC NameN-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride
SMILESCc1c(CN)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cl
InChIInChI=1S/C22H26FN3O3.C17H18FN3O.ClH/c1-13-16(12-25-21(28)29-22(2,3)4)7-8-17(19(13)23)15-9-10-24-18(11-15)26-20(27)14-5-6-14;1-10-13(9-19)4-5-14(16(10)18)12-6-7-20-15(8-12)21-17(22)11-2-3-11;/h7-11,14H,5-6,12H2,1-4H3,(H,25,28)(H,24,26,27);4-8,11H,2-3,9,19H2,1H3,(H,20,21,22);1H
InChIKeyZXKRKKILNSPNCH-UHFFFAOYSA-N
XLogP7.99
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride?
The IUPAC name of N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride (CID 167562612) is N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride.
What is the SMILES notation for N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride?
The canonical SMILES for N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride is Cc1c(CN)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cl.
What is the InChIKey of N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride?
The InChIKey is ZXKRKKILNSPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3.C17H18FN3O.ClH/c1-13-16(12-25-21(28)29-22(2,3)4)7-8-17(19(13)23)15-9-10-24-18(11-15)26-20(27)14-5-6-14;1-10-13(9-19)4-5-14(16(10)18)12-6-7-20-15(8-12)21-17(22)11-2-3-11;/h7-11,14H,5-6,12H2,1-4H3,(H,25,28)(H,24,26,27);4-8,11H,2-3,9,19H2,1H3,(H,20,21,22);1H.
What are the key properties of N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride?
N-[4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride has a molecular weight of 735.28 g/mol, XLogP of 7.99, 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)-2-fluoro-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 167562612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).