(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H24F3N5O4 — CID 147594820

IUPAC(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1
InChIInChI=1S/C23H24F3N5O4/c24-23(25,26)14(12-32)9-18(33)16-3-4-17-21(28-16)31(15-5-6-30(17)11-15)22(34)29-20-8-13-2-1-7-35-19(13)10-27-20/h3-4,8,10,14-15,32H,1-2,5-7,9,11-12H2,(H,27,29,34)/t14-,15+/m1/s1
InChIKeyFYZAQNLMDQOOII-CABCVRRESA-N
MW491.47 g/mol
LogP3.18
Rot. Bonds5

About (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 147594820) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID147594820
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1
InChIInChI=1S/C23H24F3N5O4/c24-23(25,26)14(12-32)9-18(33)16-3-4-17-21(28-16)31(15-5-6-30(17)11-15)22(34)29-20-8-13-2-1-7-35-19(13)10-27-20/h3-4,8,10,14-15,32H,1-2,5-7,9,11-12H2,(H,27,29,34)/t14-,15+/m1/s1
InChIKeyFYZAQNLMDQOOII-CABCVRRESA-N
XLogP3.18
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-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

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CID 10050824
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CID 58207395

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 147594820) is (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-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-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc3c(cn1)OCCC3)[C@H]1CCN2C1.
What is the InChIKey of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FYZAQNLMDQOOII-CABCVRRESA-N. The full InChI is InChI=1S/C23H24F3N5O4/c24-23(25,26)14(12-32)9-18(33)16-3-4-17-21(28-16)31(15-5-6-30(17)11-15)22(34)29-20-8-13-2-1-7-35-19(13)10-27-20/h3-4,8,10,14-15,32H,1-2,5-7,9,11-12H2,(H,27,29,34)/t14-,15+/m1/s1.
What are the key properties of (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 147594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).