N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide

C19H22F3N9O3 — CID 70984416

IUPACN-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide
SMILESNCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C19H22F3N9O3/c20-19(21,22)10-34-18-28-16(25-9-11-2-4-12(32)5-3-11)27-17(29-18)26-14-8-13(30-31-14)15(33)24-7-1-6-23/h2-5,8,32H,1,6-7,9-10,23H2,(H,24,33)(H3,25,26,27,28,29,30,31)
InChIKeyCKECBAITGMAFQY-UHFFFAOYSA-N
MW481.44 g/mol
LogP1.68
Rot. Bonds11

About N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide

N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 70984416) has the molecular formula C19H22F3N9O3 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide
PubChem CID70984416
Molecular FormulaC19H22F3N9O3
Molecular Weight481.44 g/mol
Exact Mass481.18
IUPAC NameN-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide
SMILESNCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C19H22F3N9O3/c20-19(21,22)10-34-18-28-16(25-9-11-2-4-12(32)5-3-11)27-17(29-18)26-14-8-13(30-31-14)15(33)24-7-1-6-23/h2-5,8,32H,1,6-7,9-10,23H2,(H,24,33)(H3,25,26,27,28,29,30,31)
InChIKeyCKECBAITGMAFQY-UHFFFAOYSA-N
XLogP1.68
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide (CID 70984416) is N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide is NCCCNC(=O)c1cc(Nc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)n[nH]1.
What is the InChIKey of N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is CKECBAITGMAFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O3/c20-19(21,22)10-34-18-28-16(25-9-11-2-4-12(32)5-3-11)27-17(29-18)26-14-8-13(30-31-14)15(33)24-7-1-6-23/h2-5,8,32H,1,6-7,9-10,23H2,(H,24,33)(H3,25,26,27,28,29,30,31).
What are the key properties of N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide?
N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 1.68, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70984416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).