4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide

C29H27FN8O2 — CID 169074755

IUPAC4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C29H27FN8O2/c1-16-8-22(30)23(36-27(39)24-10-18(4-5-32-24)29(2,3)15-31)11-20(16)21-9-17-12-34-28(35-19-13-40-14-19)37-25(17)38-7-6-33-26(21)38/h4-5,8-12,19,33H,6-7,13-14H2,1-3H3,(H,36,39)/b35-28+
InChIKeyFKMVQZSLKPZFKT-AWQADKOQSA-N
MW538.59 g/mol
LogP3.67
Rot. Bonds5

About 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide

4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide (PubChem CID 169074755) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide
PubChem CID169074755
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C29H27FN8O2/c1-16-8-22(30)23(36-27(39)24-10-18(4-5-32-24)29(2,3)15-31)11-20(16)21-9-17-12-34-28(35-19-13-40-14-19)37-25(17)38-7-6-33-26(21)38/h4-5,8-12,19,33H,6-7,13-14H2,1-3H3,(H,36,39)/b35-28+
InChIKeyFKMVQZSLKPZFKT-AWQADKOQSA-N
XLogP3.67
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide (CID 169074755) is 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide is Cc1cc(F)c(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2.
What is the InChIKey of 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide?
The InChIKey is FKMVQZSLKPZFKT-AWQADKOQSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-16-8-22(30)23(36-27(39)24-10-18(4-5-32-24)29(2,3)15-31)11-20(16)21-9-17-12-34-28(35-19-13-40-14-19)37-25(17)38-7-6-33-26(21)38/h4-5,8-12,19,33H,6-7,13-14H2,1-3H3,(H,36,39)/b35-28+.
What are the key properties of 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide?
4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 169074755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).