8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C24H26F3N7O4 — CID 140824691

IUPAC8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)N[C@H]3CCOC3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C24H26F3N7O4/c1-13(24(25,26)27)29-22(36)17-2-3-18-20(31-17)34(16-5-8-33(18)11-16)23(37)32-19-10-14(4-7-28-19)21(35)30-15-6-9-38-12-15/h2-4,7,10,13,15-16H,5-6,8-9,11-12H2,1H3,(H,29,36)(H,30,35)(H,28,32,37)/t13-,15+,16?/m1/s1
InChIKeyWSJCQOZFFIKMKD-YISXUXMPSA-N
MW533.51 g/mol
LogP2.31
Rot. Bonds5

About 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824691) has the molecular formula C24H26F3N7O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824691
Molecular FormulaC24H26F3N7O4
Molecular Weight533.51 g/mol
Exact Mass533.20
IUPAC Name8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)N[C@H]3CCOC3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C24H26F3N7O4/c1-13(24(25,26)27)29-22(36)17-2-3-18-20(31-17)34(16-5-8-33(18)11-16)23(37)32-19-10-14(4-7-28-19)21(35)30-15-6-9-38-12-15/h2-4,7,10,13,15-16H,5-6,8-9,11-12H2,1H3,(H,29,36)(H,30,35)(H,28,32,37)/t13-,15+,16?/m1/s1
InChIKeyWSJCQOZFFIKMKD-YISXUXMPSA-N
XLogP2.31
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Related Compounds

US10377770, Example 131
CID 129271575
US10377770, Example 320
CID 139393929
Morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 166631300
6-[4-[3-(ethylamino)-2-pyridyl]piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 499736
6-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 499747
6-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 499748
5-[N-(2,2-dimethoxyethyl)carbamoyl]-2-[1-[3-(isopropylamino)-2-pyridyl]piperazin-4-yl-carbonyl]pyridine
CID 499749
6-[4-[3-(isobutylamino)-2-pyridyl]piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 499761
US9663526, Example 35
CID 118878177
US9663526, Example 45
CID 118878233
US9663526, Example 44
CID 118878283
US9663526, Example 33
CID 118878307

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824691) is 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(C(=O)N[C@H]3CCOC3)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is WSJCQOZFFIKMKD-YISXUXMPSA-N. The full InChI is InChI=1S/C24H26F3N7O4/c1-13(24(25,26)27)29-22(36)17-2-3-18-20(31-17)34(16-5-8-33(18)11-16)23(37)32-19-10-14(4-7-28-19)21(35)30-15-6-9-38-12-15/h2-4,7,10,13,15-16H,5-6,8-9,11-12H2,1H3,(H,29,36)(H,30,35)(H,28,32,37)/t13-,15+,16?/m1/s1.
What are the key properties of 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 533.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-[[(3S)-oxolan-3-yl]carbamoyl]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).