N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride

C41H49ClF2N6O4 — CID 167604387

IUPACN-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)N.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H28FN3O3.C18H20FN3O.ClH/c1-13-10-16(8-9-17(13)14(2)26-22(29)30-23(3,4)5)18-11-20(25-12-19(18)24)27-21(28)15-6-7-15;1-10-7-13(5-6-14(10)11(2)20)15-8-17(21-9-16(15)19)22-18(23)12-3-4-12;/h8-12,14-15H,6-7H2,1-5H3,(H,26,29)(H,25,27,28);5-9,11-12H,3-4,20H2,1-2H3,(H,21,22,23);1H/t14-;11-;/m11./s1
InChIKeyUSZCAKJBGXSEFY-XDSULFLRSA-N
MW763.33 g/mol
LogP9.12
Rot. Bonds9

About N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride

N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride (PubChem CID 167604387) has the molecular formula C41H49ClF2N6O4 and a molecular weight of 763.33 g/mol. Its IUPAC name is N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
PubChem CID167604387
Molecular FormulaC41H49ClF2N6O4
Molecular Weight763.33 g/mol
Exact Mass762.35
IUPAC NameN-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)N.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H28FN3O3.C18H20FN3O.ClH/c1-13-10-16(8-9-17(13)14(2)26-22(29)30-23(3,4)5)18-11-20(25-12-19(18)24)27-21(28)15-6-7-15;1-10-7-13(5-6-14(10)11(2)20)15-8-17(21-9-16(15)19)22-18(23)12-3-4-12;/h8-12,14-15H,6-7H2,1-5H3,(H,26,29)(H,25,27,28);5-9,11-12H,3-4,20H2,1-2H3,(H,21,22,23);1H/t14-;11-;/m11./s1
InChIKeyUSZCAKJBGXSEFY-XDSULFLRSA-N
XLogP9.12
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride with MolForge

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Related Compounds

[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
CID 155288050
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
CID 155288648
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;N-[4-[4-[(2S)-4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4-oxobutan-2-yl]-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide;hydrochloride
CID 167556015
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
CID 118155926
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethylcarbamic acid
CID 155288407
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate
CID 175239609
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride?
The IUPAC name of N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride (CID 167604387) is N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride.
What is the SMILES notation for N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride?
The canonical SMILES for N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride is Cc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)N.Cc1cc(-c2cc(NC(=O)C3CC3)ncc2F)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride?
The InChIKey is USZCAKJBGXSEFY-XDSULFLRSA-N. The full InChI is InChI=1S/C23H28FN3O3.C18H20FN3O.ClH/c1-13-10-16(8-9-17(13)14(2)26-22(29)30-23(3,4)5)18-11-20(25-12-19(18)24)27-21(28)15-6-7-15;1-10-7-13(5-6-14(10)11(2)20)15-8-17(21-9-16(15)19)22-18(23)12-3-4-12;/h8-12,14-15H,6-7H2,1-5H3,(H,26,29)(H,25,27,28);5-9,11-12H,3-4,20H2,1-2H3,(H,21,22,23);1H/t14-;11-;/m11./s1.
What are the key properties of N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride?
N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride has a molecular weight of 763.33 g/mol, XLogP of 9.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 167604387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).