4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H28F3N5O — CID 130364494

IUPAC4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H28F3N5O/c1-18-14-35(24-12-31-17-32-13-24)16-21-10-20(4-5-25(18)21)26(36)33-23-9-19(15-34-6-2-3-7-34)8-22(11-23)27(28,29)30/h4-5,8-13,17-18H,2-3,6-7,14-16H2,1H3,(H,33,36)
InChIKeyJETMDPCRAJXEPR-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.47
Rot. Bonds5

About 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364494) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID130364494
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H28F3N5O/c1-18-14-35(24-12-31-17-32-13-24)16-21-10-20(4-5-25(18)21)26(36)33-23-9-19(15-34-6-2-3-7-34)8-22(11-23)27(28,29)30/h4-5,8-13,17-18H,2-3,6-7,14-16H2,1H3,(H,33,36)
InChIKeyJETMDPCRAJXEPR-UHFFFAOYSA-N
XLogP5.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364494) is 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is JETMDPCRAJXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-18-14-35(24-12-31-17-32-13-24)16-21-10-20(4-5-25(18)21)26(36)33-23-9-19(15-34-6-2-3-7-34)8-22(11-23)27(28,29)30/h4-5,8-13,17-18H,2-3,6-7,14-16H2,1H3,(H,33,36).
What are the key properties of 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 495.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrimidin-5-yl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).