N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H29F3N6O — CID 151386945

IUPACN-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)N2CCc3cc(C(F)(F)F)ccc3C2)ccn1
InChIInChI=1S/C23H29F3N6O/c1-14(2)12-29-21(27)31-20-11-16(6-8-28-20)15(3)30-22(33)32-9-7-17-10-19(23(24,25)26)5-4-18(17)13-32/h4-6,8,10-11,14-15H,7,9,12-13H2,1-3H3,(H,30,33)(H3,27,28,29,31)
InChIKeyOTPRLRHJEZIWIX-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.31
Rot. Bonds5

About N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 151386945) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID151386945
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC NameN-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)N2CCc3cc(C(F)(F)F)ccc3C2)ccn1
InChIInChI=1S/C23H29F3N6O/c1-14(2)12-29-21(27)31-20-11-16(6-8-28-20)15(3)30-22(33)32-9-7-17-10-19(23(24,25)26)5-4-18(17)13-32/h4-6,8,10-11,14-15H,7,9,12-13H2,1-3H3,(H,30,33)(H3,27,28,29,31)
InChIKeyOTPRLRHJEZIWIX-UHFFFAOYSA-N
XLogP4.31
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 151386945) is N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)C/N=C(\N)Nc1cc(C(C)NC(=O)N2CCc3cc(C(F)(F)F)ccc3C2)ccn1.
What is the InChIKey of N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OTPRLRHJEZIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-14(2)12-29-21(27)31-20-11-16(6-8-28-20)15(3)30-22(33)32-9-7-17-10-19(23(24,25)26)5-4-18(17)13-32/h4-6,8,10-11,14-15H,7,9,12-13H2,1-3H3,(H,30,33)(H3,27,28,29,31).
What are the key properties of N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]-4-pyridinyl]ethyl]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 151386945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).