[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H20F3N5O — CID 118911512

IUPAC[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2
InChIInChI=1S/C21H20F3N5O/c1-28(18-15-5-8-25-17(15)26-12-27-18)16-10-29(11-20(16)6-7-20)19(30)13-3-2-4-14(9-13)21(22,23)24/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyUNVBHOFLSGJYDE-INIZCTEOSA-N
MW415.42 g/mol
LogP3.72
Rot. Bonds3

About [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 118911512) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID118911512
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2
InChIInChI=1S/C21H20F3N5O/c1-28(18-15-5-8-25-17(15)26-12-27-18)16-10-29(11-20(16)6-7-20)19(30)13-3-2-4-14(9-13)21(22,23)24/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,25,26,27)/t16-/m0/s1
InChIKeyUNVBHOFLSGJYDE-INIZCTEOSA-N
XLogP3.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
4-[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 118911562
N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
CID 130234069
N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234095
N-[(7S)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911559
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234072
3-[[7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 130234087
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
2-[[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 118911639

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 118911512) is [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone is CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2.
What is the InChIKey of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UNVBHOFLSGJYDE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-28(18-15-5-8-25-17(15)26-12-27-18)16-10-29(11-20(16)6-7-20)19(30)13-3-2-4-14(9-13)21(22,23)24/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 415.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118911512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).