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

C25H33F3N6O — CID 171102564

IUPAC7-(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
SMILESCC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(CC3CCC3)C4=O)n2)CN1
InChIInChI=1S/C25H33F3N6O/c1-24(2)9-8-16(11-31-24)32-23-30-13-19(25(26,27)28)20(33-23)18-12-29-21-17(18)7-4-10-34(22(21)35)14-15-5-3-6-15/h12-13,15-16,29,31H,3-11,14H2,1-2H3,(H,30,32,33)
InChIKeyFVCWMMHKMDXJJV-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.62
Rot. Bonds5

About 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

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 (PubChem CID 171102564) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID171102564
Molecular FormulaC25H33F3N6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Name7-(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
SMILESCC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(CC3CCC3)C4=O)n2)CN1
InChIInChI=1S/C25H33F3N6O/c1-24(2)9-8-16(11-31-24)32-23-30-13-19(25(26,27)28)20(33-23)18-12-29-21-17(18)7-4-10-34(22(21)35)14-15-5-3-6-15/h12-13,15-16,29,31H,3-11,14H2,1-2H3,(H,30,32,33)
InChIKeyFVCWMMHKMDXJJV-UHFFFAOYSA-N
XLogP4.62
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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
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
(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
methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
CID 169428955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCCN(CC3CCC3)C4=O)n2)CN1.
What is the InChIKey of 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?
The InChIKey is FVCWMMHKMDXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-24(2)9-8-16(11-31-24)32-23-30-13-19(25(26,27)28)20(33-23)18-12-29-21-17(18)7-4-10-34(22(21)35)14-15-5-3-6-15/h12-13,15-16,29,31H,3-11,14H2,1-2H3,(H,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 490.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171102564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).