(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H24F3N7OS — CID 162728660

IUPAC(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4[nH]cc(Sc5cccnc5C(F)(F)F)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H24F3N7OS/c1-13-17(27)22(12-34-13)4-8-32(9-5-22)21-31-19-16(20-29-7-10-33(20)21)15(11-30-19)35-14-3-2-6-28-18(14)23(24,25)26/h2-3,6-7,10-11,13,17,30H,4-5,8-9,12,27H2,1H3/t13-,17+/m0/s1
InChIKeyXUJKMQHJPOGMGJ-SUMWQHHRSA-N
MW503.55 g/mol
LogP4.11
Rot. Bonds3

About (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 162728660) has the molecular formula C23H24F3N7OS and a molecular weight of 503.55 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID162728660
Molecular FormulaC23H24F3N7OS
Molecular Weight503.55 g/mol
Exact Mass503.17
IUPAC Name(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4[nH]cc(Sc5cccnc5C(F)(F)F)c4c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H24F3N7OS/c1-13-17(27)22(12-34-13)4-8-32(9-5-22)21-31-19-16(20-29-7-10-33(20)21)15(11-30-19)35-14-3-2-6-28-18(14)23(24,25)26/h2-3,6-7,10-11,13,17,30H,4-5,8-9,12,27H2,1H3/t13-,17+/m0/s1
InChIKeyXUJKMQHJPOGMGJ-SUMWQHHRSA-N
XLogP4.11
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 162728660) is (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3nc4[nH]cc(Sc5cccnc5C(F)(F)F)c4c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is XUJKMQHJPOGMGJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C23H24F3N7OS/c1-13-17(27)22(12-34-13)4-8-32(9-5-22)21-31-19-16(20-29-7-10-33(20)21)15(11-30-19)35-14-3-2-6-28-18(14)23(24,25)26/h2-3,6-7,10-11,13,17,30H,4-5,8-9,12,27H2,1H3/t13-,17+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 503.55 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[12-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 162728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).