(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C29H35F3N6O4 — CID 121352574

IUPAC(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C29H35F3N6O4/c1-18(29(30,31)32)34-26(39)22-7-8-23-25(35-22)38(20-10-14-37(23)16-20)27(40)36-24-15-19(9-13-33-24)5-6-21-17-41-28(42-21)11-3-2-4-12-28/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40)/t18?,20-,21?/m0/s1
InChIKeyNXWYKFIDOVXDNP-CKHPTIKVSA-N
MW588.63 g/mol
LogP4.80
Rot. Bonds6

About (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 121352574) has the molecular formula C29H35F3N6O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 Name(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 CID121352574
Molecular FormulaC29H35F3N6O4
Molecular Weight588.63 g/mol
Exact Mass588.27
IUPAC Name(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C29H35F3N6O4/c1-18(29(30,31)32)34-26(39)22-7-8-23-25(35-22)38(20-10-14-37(23)16-20)27(40)36-24-15-19(9-13-33-24)5-6-21-17-41-28(42-21)11-3-2-4-12-28/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40)/t18?,20-,21?/m0/s1
InChIKeyNXWYKFIDOVXDNP-CKHPTIKVSA-N
XLogP4.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 121352574) is (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(CCC3COC4(CCCCC4)O3)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 NXWYKFIDOVXDNP-CKHPTIKVSA-N. The full InChI is InChI=1S/C29H35F3N6O4/c1-18(29(30,31)32)34-26(39)22-7-8-23-25(35-22)38(20-10-14-37(23)16-20)27(40)36-24-15-19(9-13-33-24)5-6-21-17-41-28(42-21)11-3-2-4-12-28/h7-9,13,15,18,20-21H,2-6,10-12,14,16-17H2,1H3,(H,34,39)(H,33,36,40)/t18?,20-,21?/m0/s1.
What are the key properties of (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 588.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[2-(1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-2-pyridinyl]-5-N-(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 121352574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).