N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

C31H39F3N6 — CID 167186783

IUPACN-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=N/N=C\N(C)CC(c1cccc(N2C=C3C(C(F)(F)F)=CC(CN4CCC[C@H](C)C4)=CN3C2=C)c1)C1CCC1
InChIInChI=1S/C31H39F3N6/c1-22-8-7-13-38(16-22)17-24-14-29(31(32,33)34)30-20-39(23(2)40(30)18-24)27-12-6-11-26(15-27)28(25-9-5-10-25)19-37(4)21-36-35-3/h6,11-12,14-15,18,20-22,25,28H,2-3,5,7-10,13,16-17,19H2,1,4H3/b36-21-/t22-,28?/m0/s1
InChIKeyIBBOXTIHFGHRPC-AIANOCJLSA-N
MW552.69 g/mol
LogP6.70
Rot. Bonds9

About N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 167186783) has the molecular formula C31H39F3N6 and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
PubChem CID167186783
Molecular FormulaC31H39F3N6
Molecular Weight552.69 g/mol
Exact Mass552.32
IUPAC NameN-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
SMILESC=N/N=C\N(C)CC(c1cccc(N2C=C3C(C(F)(F)F)=CC(CN4CCC[C@H](C)C4)=CN3C2=C)c1)C1CCC1
InChIInChI=1S/C31H39F3N6/c1-22-8-7-13-38(16-22)17-24-14-29(31(32,33)34)30-20-39(23(2)40(30)18-24)27-12-6-11-26(15-27)28(25-9-5-10-25)19-37(4)21-36-35-3/h6,11-12,14-15,18,20-22,25,28H,2-3,5,7-10,13,16-17,19H2,1,4H3/b36-21-/t22-,28?/m0/s1
InChIKeyIBBOXTIHFGHRPC-AIANOCJLSA-N
XLogP6.70
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The IUPAC name of N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 167186783) is N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.
What is the SMILES notation for N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The canonical SMILES for N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=N/N=C\N(C)CC(c1cccc(N2C=C3C(C(F)(F)F)=CC(CN4CCC[C@H](C)C4)=CN3C2=C)c1)C1CCC1.
What is the InChIKey of N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
The InChIKey is IBBOXTIHFGHRPC-AIANOCJLSA-N. The full InChI is InChI=1S/C31H39F3N6/c1-22-8-7-13-38(16-22)17-24-14-29(31(32,33)34)30-20-39(23(2)40(30)18-24)27-12-6-11-26(15-27)28(25-9-5-10-25)19-37(4)21-36-35-3/h6,11-12,14-15,18,20-22,25,28H,2-3,5,7-10,13,16-17,19H2,1,4H3/b36-21-/t22-,28?/m0/s1.
What are the key properties of N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?
N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 552.69 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclobutyl-2-[3-[3-methylidene-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 167186783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).