(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C24H29F4N7O3 — CID 146416277

IUPAC(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)c(F)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C[C@](C)(C(F)(F)F)CN3CCCOC
InChIInChI=1S/C24H29F4N7O3/c1-5-35-19(17(25)13(2)32-35)21(37)31-22-30-15-9-14(20(29)36)10-16-18(15)34(22)12-23(3,24(26,27)28)11-33(16)7-6-8-38-4/h9-10H,5-8,11-12H2,1-4H3,(H2,29,36)(H,30,31,37)/t23-/m1/s1
InChIKeyKYHGKXZCWMJCJC-HSZRJFAPSA-N
MW539.53 g/mol
LogP3.48
Rot. Bonds8

About (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 146416277) has the molecular formula C24H29F4N7O3 and a molecular weight of 539.53 g/mol. Its IUPAC name is (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
PubChem CID146416277
Molecular FormulaC24H29F4N7O3
Molecular Weight539.53 g/mol
Exact Mass539.23
IUPAC Name(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)c(F)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C[C@](C)(C(F)(F)F)CN3CCCOC
InChIInChI=1S/C24H29F4N7O3/c1-5-35-19(17(25)13(2)32-35)21(37)31-22-30-15-9-14(20(29)36)10-16-18(15)34(22)12-23(3,24(26,27)28)11-33(16)7-6-8-38-4/h9-10H,5-8,11-12H2,1-4H3,(H2,29,36)(H,30,31,37)/t23-/m1/s1
InChIKeyKYHGKXZCWMJCJC-HSZRJFAPSA-N
XLogP3.48
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 146416277) is (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCn1nc(C)c(F)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C[C@](C)(C(F)(F)F)CN3CCCOC.
What is the InChIKey of (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is KYHGKXZCWMJCJC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29F4N7O3/c1-5-35-19(17(25)13(2)32-35)21(37)31-22-30-15-9-14(20(29)36)10-16-18(15)34(22)12-23(3,24(26,27)28)11-33(16)7-6-8-38-4/h9-10H,5-8,11-12H2,1-4H3,(H2,29,36)(H,30,31,37)/t23-/m1/s1.
What are the key properties of (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
(11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 539.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-(3-methoxypropyl)-11-methyl-11-(trifluoromethyl)-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146416277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).