3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

C26H26F3N7O2 — CID 140794523

IUPAC3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESCC1(NCc2ccc([N+](=O)[O-])cn2)CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35)
InChIKeyPFPLFINZCQSGDF-UHFFFAOYSA-N
MW525.54 g/mol
LogP5.85
Rot. Bonds7

About 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (PubChem CID 140794523) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
PubChem CID140794523
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
SMILESCC1(NCc2ccc([N+](=O)[O-])cn2)CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35)
InChIKeyPFPLFINZCQSGDF-UHFFFAOYSA-N
XLogP5.85
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

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CID 68947304
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CID 132458
3-(((2R)-1-Methyl-2-pyrrolidinyl)methyl)-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
CID 5487088
4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
CID 11098241
4-(9H-Pyrido(3,4-b)indol-1-yl)-2-pyrimidinamine
CID 5257090
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057816
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751812
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
5-ethyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 150511766
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 166630093

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (CID 140794523) is 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is CC1(NCc2ccc([N+](=O)[O-])cn2)CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
The InChIKey is PFPLFINZCQSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-25(33-12-17-8-9-18(13-30-17)36(37)38)10-4-5-16(11-25)34-24-32-15-21(26(27,28)29)23(35-24)20-14-31-22-7-3-2-6-19(20)22/h2-3,6-9,13-16,31,33H,4-5,10-12H2,1H3,(H,32,34,35).
What are the key properties of 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?
3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 525.54 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 140794523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).