(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H26Cl2FN5OS — CID 164743653

IUPAC(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccc(Cl)c4Cl)c4nc(CF)cn34)CC2)[C@@H]1N
InChIInChI=1S/C23H26Cl2FN5OS/c1-13-21(28)23(12-32-13)5-7-30(8-6-23)18-9-16(27)20(22-29-14(10-26)11-31(18)22)33-17-4-2-3-15(24)19(17)25/h2-4,9,11,13,21H,5-8,10,12,27-28H2,1H3/t13-,21+/m0/s1
InChIKeyJYFUNNIDJBAIOV-YEJXKQKISA-N
MW510.47 g/mol
LogP5.18
Rot. Bonds4

About (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164743653) has the molecular formula C23H26Cl2FN5OS and a molecular weight of 510.47 g/mol. Its IUPAC name is (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164743653
Molecular FormulaC23H26Cl2FN5OS
Molecular Weight510.47 g/mol
Exact Mass509.12
IUPAC Name(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccc(Cl)c4Cl)c4nc(CF)cn34)CC2)[C@@H]1N
InChIInChI=1S/C23H26Cl2FN5OS/c1-13-21(28)23(12-32-13)5-7-30(8-6-23)18-9-16(27)20(22-29-14(10-26)11-31(18)22)33-17-4-2-3-15(24)19(17)25/h2-4,9,11,13,21H,5-8,10,12,27-28H2,1H3/t13-,21+/m0/s1
InChIKeyJYFUNNIDJBAIOV-YEJXKQKISA-N
XLogP5.18
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-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)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164743653) is (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccc(Cl)c4Cl)c4nc(CF)cn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is JYFUNNIDJBAIOV-YEJXKQKISA-N. The full InChI is InChI=1S/C23H26Cl2FN5OS/c1-13-21(28)23(12-32-13)5-7-30(8-6-23)18-9-16(27)20(22-29-14(10-26)11-31(18)22)33-17-4-2-3-15(24)19(17)25/h2-4,9,11,13,21H,5-8,10,12,27-28H2,1H3/t13-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 510.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[7-amino-8-(2,3-dichlorophenyl)sulfanyl-2-(fluoromethyl)imidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164743653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).