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

C21H27F3N6O — CID 171102751

IUPAC3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESCN1CCCc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C1=O
InChIInChI=1S/C21H27F3N6O/c1-20(2)7-6-12(9-27-20)28-19-26-11-15(21(22,23)24)16(29-19)14-10-25-17-13(14)5-4-8-30(3)18(17)31/h10-12,25,27H,4-9H2,1-3H3,(H,26,28,29)
InChIKeyNZZVMFUJNSTHIE-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.45
Rot. Bonds3

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

3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 171102751) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
PubChem CID171102751
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESCN1CCCc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C1=O
InChIInChI=1S/C21H27F3N6O/c1-20(2)7-6-12(9-27-20)28-19-26-11-15(21(22,23)24)16(29-19)14-10-25-17-13(14)5-4-8-30(3)18(17)31/h10-12,25,27H,4-9H2,1-3H3,(H,26,28,29)
InChIKeyNZZVMFUJNSTHIE-UHFFFAOYSA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one with MolForge

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Related Compounds

3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102730
7-(cyclobutylmethyl)-3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102564
8-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azocin-9-one
CID 171102591
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
7-cyclopropyl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102410
(6S)-7-cyclopropyl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102605
3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-7-(1-methylpyrazol-4-yl)-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102508
3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102596
(6Z)-8-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]azocin-9-one
CID 176883088
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
CID 171102402
N-(6,6-dimethylpiperidin-3-yl)-4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141940
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102562

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 171102751) is 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is CN1CCCc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C1=O.
What is the InChIKey of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is NZZVMFUJNSTHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c1-20(2)7-6-12(9-27-20)28-19-26-11-15(21(22,23)24)16(29-19)14-10-25-17-13(14)5-4-8-30(3)18(17)31/h10-12,25,27H,4-9H2,1-3H3,(H,26,28,29).
What are the key properties of 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?
3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 436.48 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).