2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

C31H31FN6O2 — CID 70836060

IUPAC2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(c6nccc(CF)n6)CC5)C4)cc3)oc12
InChIInChI=1S/C31H31FN6O2/c1-20(2)25-15-21(18-33)16-26-27(25)40-28(36-26)22-3-5-23(6-4-22)29(39)38-14-10-31(19-38)8-12-37(13-9-31)30-34-11-7-24(17-32)35-30/h3-7,11,15-16,20H,8-10,12-14,17,19H2,1-2H3
InChIKeyYJJQDKZMGPGNPK-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.88
Rot. Bonds5

About 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile

2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (PubChem CID 70836060) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
PubChem CID70836060
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(c6nccc(CF)n6)CC5)C4)cc3)oc12
InChIInChI=1S/C31H31FN6O2/c1-20(2)25-15-21(18-33)16-26-27(25)40-28(36-26)22-3-5-23(6-4-22)29(39)38-14-10-31(19-38)8-12-37(13-9-31)30-34-11-7-24(17-32)35-30/h3-7,11,15-16,20H,8-10,12-14,17,19H2,1-2H3
InChIKeyYJJQDKZMGPGNPK-UHFFFAOYSA-N
XLogP5.88
TPSA99.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (CID 70836060) is 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCC5(CCN(c6nccc(CF)n6)CC5)C4)cc3)oc12.
What is the InChIKey of 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The InChIKey is YJJQDKZMGPGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-20(2)25-15-21(18-33)16-26-27(25)40-28(36-26)22-3-5-23(6-4-22)29(39)38-14-10-31(19-38)8-12-37(13-9-31)30-34-11-7-24(17-32)35-30/h3-7,11,15-16,20H,8-10,12-14,17,19H2,1-2H3.
What are the key properties of 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 538.63 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(fluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 70836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).