3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide

C38H56F2N6O2 — CID 155208695

IUPAC3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide
SMILESC[C@@H]1CN(CC2CC(C3CC3)NC(C(=O)Nc3cccc(C4(Cc5nncn5C)COC4)c3)C23CCCCCCCCC3)CCC1(F)F
InChIInChI=1S/C38H56F2N6O2/c1-27-22-46(18-17-38(27,39)40)23-30-20-32(28-13-14-28)43-34(37(30)15-8-6-4-3-5-7-9-16-37)35(47)42-31-12-10-11-29(19-31)36(24-48-25-36)21-33-44-41-26-45(33)2/h10-12,19,26-28,30,32,34,43H,3-9,13-18,20-25H2,1-2H3,(H,42,47)/t27-,30?,32?,34?/m1/s1
InChIKeyGWKJWXGAZKIUEH-BNZCLOFISA-N
MW666.90 g/mol
LogP6.51
Rot. Bonds8

About 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide

3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide (PubChem CID 155208695) has the molecular formula C38H56F2N6O2 and a molecular weight of 666.90 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide
PubChem CID155208695
Molecular FormulaC38H56F2N6O2
Molecular Weight666.90 g/mol
Exact Mass666.44
IUPAC Name3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide
SMILESC[C@@H]1CN(CC2CC(C3CC3)NC(C(=O)Nc3cccc(C4(Cc5nncn5C)COC4)c3)C23CCCCCCCCC3)CCC1(F)F
InChIInChI=1S/C38H56F2N6O2/c1-27-22-46(18-17-38(27,39)40)23-30-20-32(28-13-14-28)43-34(37(30)15-8-6-4-3-5-7-9-16-37)35(47)42-31-12-10-11-29(19-31)36(24-48-25-36)21-33-44-41-26-45(33)2/h10-12,19,26-28,30,32,34,43H,3-9,13-18,20-25H2,1-2H3,(H,42,47)/t27-,30?,32?,34?/m1/s1
InChIKeyGWKJWXGAZKIUEH-BNZCLOFISA-N
XLogP6.51
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide?
The IUPAC name of 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide (CID 155208695) is 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide.
What is the SMILES notation for 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide?
The canonical SMILES for 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide is C[C@@H]1CN(CC2CC(C3CC3)NC(C(=O)Nc3cccc(C4(Cc5nncn5C)COC4)c3)C23CCCCCCCCC3)CCC1(F)F.
What is the InChIKey of 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide?
The InChIKey is GWKJWXGAZKIUEH-BNZCLOFISA-N. The full InChI is InChI=1S/C38H56F2N6O2/c1-27-22-46(18-17-38(27,39)40)23-30-20-32(28-13-14-28)43-34(37(30)15-8-6-4-3-5-7-9-16-37)35(47)42-31-12-10-11-29(19-31)36(24-48-25-36)21-33-44-41-26-45(33)2/h10-12,19,26-28,30,32,34,43H,3-9,13-18,20-25H2,1-2H3,(H,42,47)/t27-,30?,32?,34?/m1/s1.
What are the key properties of 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide?
3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide has a molecular weight of 666.90 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-azaspiro[5.9]pentadecane-1-carboxamide is sourced from PubChem (CID 155208695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).