(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

C20H23F3N6O — CID 176883088

IUPAC(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
SMILESCN1/C=C\CCc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2C1=O
InChIInChI=1S/C20H23F3N6O/c1-29-8-3-2-6-13-14(10-25-17(13)18(29)30)16-15(20(21,22)23)11-26-19(28-16)27-12-5-4-7-24-9-12/h3,8,10-12,24-25H,2,4-7,9H2,1H3,(H,26,27,28)/b8-3-/t12-/m0/s1
InChIKeyUBRWCAVMLDDLLD-KJPDOOANSA-N
MW420.44 g/mol
LogP3.19
Rot. Bonds3

About (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

(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 (PubChem CID 176883088) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176883088
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name(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
SMILESCN1/C=C\CCc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2C1=O
InChIInChI=1S/C20H23F3N6O/c1-29-8-3-2-6-13-14(10-25-17(13)18(29)30)16-15(20(21,22)23)11-26-19(28-16)27-12-5-4-7-24-9-12/h3,8,10-12,24-25H,2,4-7,9H2,1H3,(H,26,27,28)/b8-3-/t12-/m0/s1
InChIKeyUBRWCAVMLDDLLD-KJPDOOANSA-N
XLogP3.19
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
CID 171102402
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
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]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102751
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
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
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
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
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102426
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 169428858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1/C=C\CCc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2C1=O.
What is the InChIKey of (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?
The InChIKey is UBRWCAVMLDDLLD-KJPDOOANSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-29-8-3-2-6-13-14(10-25-17(13)18(29)30)16-15(20(21,22)23)11-26-19(28-16)27-12-5-4-7-24-9-12/h3,8,10-12,24-25H,2,4-7,9H2,1H3,(H,26,27,28)/b8-3-/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176883088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).