(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C29H36F2N8O2 — CID 166634030

IUPAC(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIInChI=1S/C29H36F2N8O2/c1-16(2)24-25-20-8-6-5-7-18(20)13-23(27(40)33-24)38(25)28(41)22-14-21(26-35-34-17(3)39(26)36-22)32-19-9-11-37(12-10-19)15-29(4,30)31/h5-8,14,16,19,23-25,32H,9-13,15H2,1-4H3,(H,33,40)/t23-,24+,25+/m0/s1
InChIKeyOAFNXIAXHDYYCH-ISJGIBHGSA-N
MW566.66 g/mol
LogP3.23
Rot. Bonds6

About (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166634030) has the molecular formula C29H36F2N8O2 and a molecular weight of 566.66 g/mol. Its IUPAC name is (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID166634030
Molecular FormulaC29H36F2N8O2
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Name(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIInChI=1S/C29H36F2N8O2/c1-16(2)24-25-20-8-6-5-7-18(20)13-23(27(40)33-24)38(25)28(41)22-14-21(26-35-34-17(3)39(26)36-22)32-19-9-11-37(12-10-19)15-29(4,30)31/h5-8,14,16,19,23-25,32H,9-13,15H2,1-4H3,(H,33,40)/t23-,24+,25+/m0/s1
InChIKeyOAFNXIAXHDYYCH-ISJGIBHGSA-N
XLogP3.23
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one with MolForge

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Related Compounds

(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162422436
(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162422438
(1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162422437
(1R,9S,12R)-13-[8-[3-(4,4-difluoropiperidin-1-yl)propylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166631191
(1R,9S)-13-(8-amino-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl)-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166631254
(1R,9S)-13-[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166632117
(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166634222
(1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 166635973
N-isobutyl-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide
CID 1924950
N-[3-(diethylamino)propyl]-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide
CID 2293724
N-Isopropyl-7-(trifluoromethyl)-5,6-dihydrobenzo[H]pyrazolo[5,1-B]quinazoline-10-carboxamide
CID 1496696
7,13-Dimethyl-4-phenyl-11-(2-piperidin-4-ylethyl)-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11849944

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The IUPAC name of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166634030) is (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The canonical SMILES for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12.
What is the InChIKey of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is OAFNXIAXHDYYCH-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H36F2N8O2/c1-16(2)24-25-20-8-6-5-7-18(20)13-23(27(40)33-24)38(25)28(41)22-14-21(26-35-34-17(3)39(26)36-22)32-19-9-11-37(12-10-19)15-29(4,30)31/h5-8,14,16,19,23-25,32H,9-13,15H2,1-4H3,(H,33,40)/t23-,24+,25+/m0/s1.
What are the key properties of (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
(1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 566.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-13-[8-[[1-(2,2-difluoropropyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 166634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).