(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile

C14H11F2N3O2 — CID 57384214

IUPAC(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
SMILESCC1C[C@@]2(C(=O)Nc3cc(F)c(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C14H11F2N3O2/c1-6-4-14(8(5-17)12(18)21-6)7-2-9(15)10(16)3-11(7)19-13(14)20/h2-3,6H,4,18H2,1H3,(H,19,20)/t6?,14-/m0/s1
InChIKeyKJZIEXGOAMTENV-PVIKMSIFSA-N
MW291.26 g/mol
LogP1.66
Rot. Bonds

About (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile

(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile (PubChem CID 57384214) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
PubChem CID57384214
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile
SMILESCC1C[C@@]2(C(=O)Nc3cc(F)c(F)cc32)C(C#N)=C(N)O1
InChIInChI=1S/C14H11F2N3O2/c1-6-4-14(8(5-17)12(18)21-6)7-2-9(15)10(16)3-11(7)19-13(14)20/h2-3,6H,4,18H2,1H3,(H,19,20)/t6?,14-/m0/s1
InChIKeyKJZIEXGOAMTENV-PVIKMSIFSA-N
XLogP1.66
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The IUPAC name of (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile (CID 57384214) is (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile.
What is the SMILES notation for (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The canonical SMILES for (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile is CC1C[C@@]2(C(=O)Nc3cc(F)c(F)cc32)C(C#N)=C(N)O1.
What is the InChIKey of (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
The InChIKey is KJZIEXGOAMTENV-PVIKMSIFSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c1-6-4-14(8(5-17)12(18)21-6)7-2-9(15)10(16)3-11(7)19-13(14)20/h2-3,6H,4,18H2,1H3,(H,19,20)/t6?,14-/m0/s1.
What are the key properties of (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile?
(3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile has a molecular weight of 291.26 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-amino-5,6-difluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-2,3-dihydropyran]-5'-carbonitrile is sourced from PubChem (CID 57384214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).