3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one

C25H28F3N7O — CID 171102401

IUPAC3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(c3cccnc3)C4=O)n2)CN1
InChIInChI=1S/C25H28F3N7O/c1-24(2)8-7-15(11-32-24)33-23-31-14-19(25(26,27)28)20(34-23)18-13-30-21-17(18)6-4-10-35(22(21)36)16-5-3-9-29-12-16/h3,5,9,12-15,30,32H,4,6-8,10-11H2,1-2H3,(H,31,33,34)/t15-/m0/s1
InChIKeyOAIBXUFMSLOMHN-HNNXBMFYSA-N
MW499.54 g/mol
LogP4.42
Rot. Bonds4

About 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one

3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 171102401) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
PubChem CID171102401
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(c3cccnc3)C4=O)n2)CN1
InChIInChI=1S/C25H28F3N7O/c1-24(2)8-7-15(11-32-24)33-23-31-14-19(25(26,27)28)20(34-23)18-13-30-21-17(18)6-4-10-35(22(21)36)16-5-3-9-29-12-16/h3,5,9,12-15,30,32H,4,6-8,10-11H2,1-2H3,(H,31,33,34)/t15-/m0/s1
InChIKeyOAIBXUFMSLOMHN-HNNXBMFYSA-N
XLogP4.42
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one 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 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 171102401) is 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(c3cccnc3)C4=O)n2)CN1.
What is the InChIKey of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is OAIBXUFMSLOMHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-24(2)8-7-15(11-32-24)33-23-31-14-19(25(26,27)28)20(34-23)18-13-30-21-17(18)6-4-10-35(22(21)36)16-5-3-9-29-12-16/h3,5,9,12-15,30,32H,4,6-8,10-11H2,1-2H3,(H,31,33,34)/t15-/m0/s1.
What are the key properties of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 499.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-pyridin-3-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).