(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H25F3N6O3 — CID 146944697

IUPAC(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O3/c1-13(22(23,24)25)10-18(33)16-2-3-17-20(28-16)31(15-5-8-30(17)12-15)21(34)29-19-11-14(4-6-27-19)26-7-9-32/h2-4,6,11,13,15,32H,5,7-10,12H2,1H3,(H2,26,27,29,34)/t13-,15-/m0/s1
InChIKeyAHOJZOCUNGPJSH-ZFWWWQNUSA-N
MW478.48 g/mol
LogP3.28
Rot. Bonds7

About (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 146944697) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID146944697
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O3/c1-13(22(23,24)25)10-18(33)16-2-3-17-20(28-16)31(15-5-8-30(17)12-15)21(34)29-19-11-14(4-6-27-19)26-7-9-32/h2-4,6,11,13,15,32H,5,7-10,12H2,1H3,(H2,26,27,29,34)/t13-,15-/m0/s1
InChIKeyAHOJZOCUNGPJSH-ZFWWWQNUSA-N
XLogP3.28
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

Fgfr4-IN-10
CID 163322350
6-[4-(3-amino-2-pyridyl)piperazine-1-carbonyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 499729
2-[1-[3-(ethylamino)-2-pyridyl]piperazin-4-yl-carbonyl]-5-[N-(2-hydroxyethyl)carbamoyl]pyridine
CID 499733
N-(2-hydroxyethyl)-6-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]pyridine-3-carboxamide
CID 499739
N-(2-hydroxyethyl)-6-[4-[3-(isobutylamino)-2-pyridyl]piperazine-1-carbonyl]pyridine-3-carboxamide
CID 499757
US9663526, Example 40
CID 118878089
US9663526, Example 117
CID 118878111
US9663526, Example 35
CID 118878177
US9663526, Example 45
CID 118878233
US9663526, Example 44
CID 118878283
US9663526, Example 33
CID 118878307
US9663526, Example 89
CID 118878325

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 146944697) is (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AHOJZOCUNGPJSH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-13(22(23,24)25)10-18(33)16-2-3-17-20(28-16)31(15-5-8-30(17)12-15)21(34)29-19-11-14(4-6-27-19)26-7-9-32/h2-4,6,11,13,15,32H,5,7-10,12H2,1H3,(H2,26,27,29,34)/t13-,15-/m0/s1.
What are the key properties of (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2-hydroxyethylamino)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 146944697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).