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

C39H43Cl3F2N6O4 — CID 167544541

IUPACN-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride
SMILESC[C@@H](N)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.Cl
InChIInChI=1S/C22H25ClFN3O3.C17H17ClFN3O.ClH/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-9(20)12-5-4-11(6-14(12)18)13-7-16(21-8-15(13)19)22-17(23)10-2-3-10;/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);4-10H,2-3,20H2,1H3,(H,21,22,23);1H/t12-;9-;/m11./s1
InChIKeyCOOCPYGIRHTLID-XQGRADOOSA-N
MW804.17 g/mol
LogP9.81
Rot. Bonds9

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

N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride (PubChem CID 167544541) has the molecular formula C39H43Cl3F2N6O4 and a molecular weight of 804.17 g/mol. Its IUPAC name is N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride
PubChem CID167544541
Molecular FormulaC39H43Cl3F2N6O4
Molecular Weight804.17 g/mol
Exact Mass802.24
IUPAC NameN-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride
SMILESC[C@@H](N)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.Cl
InChIInChI=1S/C22H25ClFN3O3.C17H17ClFN3O.ClH/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-9(20)12-5-4-11(6-14(12)18)13-7-16(21-8-15(13)19)22-17(23)10-2-3-10;/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);4-10H,2-3,20H2,1H3,(H,21,22,23);1H/t12-;9-;/m11./s1
InChIKeyCOOCPYGIRHTLID-XQGRADOOSA-N
XLogP9.81
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.17
LogP ≤ 59.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride?
The IUPAC name of N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride (CID 167544541) is N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride.
What is the SMILES notation for N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride?
The canonical SMILES for N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride is C[C@@H](N)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.Cl.
What is the InChIKey of N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride?
The InChIKey is COOCPYGIRHTLID-XQGRADOOSA-N. The full InChI is InChI=1S/C22H25ClFN3O3.C17H17ClFN3O.ClH/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-9(20)12-5-4-11(6-14(12)18)13-7-16(21-8-15(13)19)22-17(23)10-2-3-10;/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);4-10H,2-3,20H2,1H3,(H,21,22,23);1H/t12-;9-;/m11./s1.
What are the key properties of N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride?
N-[4-[4-[(1R)-1-aminoethyl]-3-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride has a molecular weight of 804.17 g/mol, XLogP of 9.81, 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-chlorophenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 167544541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).