(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

C24H31F3N6O — CID 171102605

IUPAC(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
SMILESC[C@H]1CCc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C(=O)N1C1CC1
InChIInChI=1S/C24H31F3N6O/c1-13-4-7-16-17(11-28-20(16)21(34)33(13)15-5-6-15)19-18(24(25,26)27)12-29-22(32-19)31-14-8-9-23(2,3)30-10-14/h11-15,28,30H,4-10H2,1-3H3,(H,29,31,32)/t13-,14-/m0/s1
InChIKeyOORFRKFNGIQTHZ-KBPBESRZSA-N
MW476.55 g/mol
LogP4.37
Rot. Bonds4

About (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

(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 (PubChem CID 171102605) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171102605
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name(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
SMILESC[C@H]1CCc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C(=O)N1C1CC1
InChIInChI=1S/C24H31F3N6O/c1-13-4-7-16-17(11-28-20(16)21(34)33(13)15-5-6-15)19-18(24(25,26)27)12-29-22(32-19)31-14-8-9-23(2,3)30-10-14/h11-15,28,30H,4-10H2,1-3H3,(H,29,31,32)/t13-,14-/m0/s1
InChIKeyOORFRKFNGIQTHZ-KBPBESRZSA-N
XLogP4.37
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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-[(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
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
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-[[(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
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-[[(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
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142751806
(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
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
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164544562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2C(=O)N1C1CC1.
What is the InChIKey of (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?
The InChIKey is OORFRKFNGIQTHZ-KBPBESRZSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-13-4-7-16-17(11-28-20(16)21(34)33(13)15-5-6-15)19-18(24(25,26)27)12-29-22(32-19)31-14-8-9-23(2,3)30-10-14/h11-15,28,30H,4-10H2,1-3H3,(H,29,31,32)/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171102605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).