1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one

C19H17ClF2N6O2S — CID 58201191

IUPAC1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one
SMILESCOc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)CCC(F)F)=C3)c1Cl
InChIInChI=1S/C19H17ClF2N6O2S/c1-30-13-4-5-24-11(16(13)20)7-28-17-15-10(27-28)6-9(12(29)2-3-14(21)22)8-31-18(15)26-19(23)25-17/h4-6,14H,2-3,7-8H2,1H3,(H2,23,25,26)
InChIKeyJTLNSPQVAACDEW-UHFFFAOYSA-N
MW466.90 g/mol
LogP3.62
Rot. Bonds7

About 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one

1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one (PubChem CID 58201191) has the molecular formula C19H17ClF2N6O2S and a molecular weight of 466.90 g/mol. Its IUPAC name is 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one.

Molecular Properties

Compound Name1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one
PubChem CID58201191
Molecular FormulaC19H17ClF2N6O2S
Molecular Weight466.90 g/mol
Exact Mass466.08
IUPAC Name1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one
SMILESCOc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)CCC(F)F)=C3)c1Cl
InChIInChI=1S/C19H17ClF2N6O2S/c1-30-13-4-5-24-11(16(13)20)7-28-17-15-10(27-28)6-9(12(29)2-3-14(21)22)8-31-18(15)26-19(23)25-17/h4-6,14H,2-3,7-8H2,1H3,(H2,23,25,26)
InChIKeyJTLNSPQVAACDEW-UHFFFAOYSA-N
XLogP3.62
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one?
The IUPAC name of 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one (CID 58201191) is 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one.
What is the SMILES notation for 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one?
The canonical SMILES for 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one is COc1ccnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)CCC(F)F)=C3)c1Cl.
What is the InChIKey of 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one?
The InChIKey is JTLNSPQVAACDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N6O2S/c1-30-13-4-5-24-11(16(13)20)7-28-17-15-10(27-28)6-9(12(29)2-3-14(21)22)8-31-18(15)26-19(23)25-17/h4-6,14H,2-3,7-8H2,1H3,(H2,23,25,26).
What are the key properties of 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one?
1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one has a molecular weight of 466.90 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-3-[(3-chloro-4-methoxy-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-4,4-difluorobutan-1-one is sourced from PubChem (CID 58201191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).