N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H33F3N6O2 — CID 71115180

IUPACN-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H33F3N6O2/c1-20-28(23-6-5-22-15-30(38-17-26(22)13-23)40-31(43)21-3-4-21)16-27(18-37-20)39-32(44)24-7-8-25(29(14-24)33(34,35)36)19-42-11-9-41(2)10-12-42/h5-8,13-18,21H,3-4,9-12,19H2,1-2H3,(H,39,44)(H,38,40,43)
InChIKeyRGUHHMPVBDARCD-UHFFFAOYSA-N
MW602.66 g/mol
LogP5.97
Rot. Bonds7

About N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 71115180) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID71115180
Molecular FormulaC33H33F3N6O2
Molecular Weight602.66 g/mol
Exact Mass602.26
IUPAC NameN-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C33H33F3N6O2/c1-20-28(23-6-5-22-15-30(38-17-26(22)13-23)40-31(43)21-3-4-21)16-27(18-37-20)39-32(44)24-7-8-25(29(14-24)33(34,35)36)19-42-11-9-41(2)10-12-42/h5-8,13-18,21H,3-4,9-12,19H2,1-2H3,(H,39,44)(H,38,40,43)
InChIKeyRGUHHMPVBDARCD-UHFFFAOYSA-N
XLogP5.97
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 71115180) is N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RGUHHMPVBDARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2/c1-20-28(23-6-5-22-15-30(38-17-26(22)13-23)40-31(43)21-3-4-21)16-27(18-37-20)39-32(44)24-7-8-25(29(14-24)33(34,35)36)19-42-11-9-41(2)10-12-42/h5-8,13-18,21H,3-4,9-12,19H2,1-2H3,(H,39,44)(H,38,40,43).
What are the key properties of N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 602.66 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-6-methyl-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).