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

C25H33F3N6O — CID 171102410

IUPAC7-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
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCC(C)(C)N(C3CC3)C4=O)n2)CN1
InChIInChI=1S/C25H33F3N6O/c1-23(2)9-7-14(11-31-23)32-22-30-13-18(25(26,27)28)19(33-22)17-12-29-20-16(17)8-10-24(3,4)34(21(20)35)15-5-6-15/h12-15,29,31H,5-11H2,1-4H3,(H,30,32,33)/t14-/m0/s1
InChIKeyCTMXWYICRUMZKA-AWEZNQCLSA-N
MW490.57 g/mol
LogP4.76
Rot. Bonds4

About 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

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 (PubChem CID 171102410) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171102410
Molecular FormulaC25H33F3N6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Name7-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
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCC(C)(C)N(C3CC3)C4=O)n2)CN1
InChIInChI=1S/C25H33F3N6O/c1-23(2)9-7-14(11-31-23)32-22-30-13-18(25(26,27)28)19(33-22)17-12-29-20-16(17)8-10-24(3,4)34(21(20)35)15-5-6-15/h12-15,29,31H,5-11H2,1-4H3,(H,30,32,33)/t14-/m0/s1
InChIKeyCTMXWYICRUMZKA-AWEZNQCLSA-N
XLogP4.76
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c3CCC(C)(C)N(C3CC3)C4=O)n2)CN1.
What is the InChIKey of 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?
The InChIKey is CTMXWYICRUMZKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-23(2)9-7-14(11-31-23)32-22-30-13-18(25(26,27)28)19(33-22)17-12-29-20-16(17)8-10-24(3,4)34(21(20)35)15-5-6-15/h12-15,29,31H,5-11H2,1-4H3,(H,30,32,33)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171102410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).