methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate

C31H39F2N7O2 — CID 171483820

IUPACmethyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate
SMILESCOC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cncc(-n2nc(C)cc2C)c1
InChIInChI=1S/C31H39F2N7O2/c1-21-11-22(2)40(37-21)27-12-24(14-34-15-27)25(13-28(41)42-3)16-39-18-30(19-39)8-10-38(20-31(30,32)33)17-26-7-6-23-5-4-9-35-29(23)36-26/h6-7,11-12,14-15,25H,4-5,8-10,13,16-20H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyUDCKSMJZBDYSBX-RUZDIDTESA-N
MW579.70 g/mol
LogP4.13
Rot. Bonds8

About methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate

methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate (PubChem CID 171483820) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate
PubChem CID171483820
Molecular FormulaC31H39F2N7O2
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Namemethyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate
SMILESCOC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cncc(-n2nc(C)cc2C)c1
InChIInChI=1S/C31H39F2N7O2/c1-21-11-22(2)40(37-21)27-12-24(14-34-15-27)25(13-28(41)42-3)16-39-18-30(19-39)8-10-38(20-31(30,32)33)17-26-7-6-23-5-4-9-35-29(23)36-26/h6-7,11-12,14-15,25H,4-5,8-10,13,16-20H2,1-3H3,(H,35,36)/t25-/m1/s1
InChIKeyUDCKSMJZBDYSBX-RUZDIDTESA-N
XLogP4.13
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate?
The IUPAC name of methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate (CID 171483820) is methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate.
What is the SMILES notation for methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate?
The canonical SMILES for methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate is COC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2(F)F)C1)c1cncc(-n2nc(C)cc2C)c1.
What is the InChIKey of methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate?
The InChIKey is UDCKSMJZBDYSBX-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-21-11-22(2)40(37-21)27-12-24(14-34-15-27)25(13-28(41)42-3)16-39-18-30(19-39)8-10-38(20-31(30,32)33)17-26-7-6-23-5-4-9-35-29(23)36-26/h6-7,11-12,14-15,25H,4-5,8-10,13,16-20H2,1-3H3,(H,35,36)/t25-/m1/s1.
What are the key properties of methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate?
methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate has a molecular weight of 579.70 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[5,5-difluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-3-[5-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]butanoate is sourced from PubChem (CID 171483820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).