4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol

C30H34F2N6O4S — CID 90252589

IUPAC4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1S(C)(=O)=O
InChIInChI=1S/C30H34F2N6O4S/c1-17-11-18(12-24(33)28(17)43(2,40)41)21-5-8-34-16-26(21)36-29-35-15-20-3-4-25(37-38(20)29)27-22(31)13-19(14-23(27)32)30(39)6-9-42-10-7-30/h3-5,8,13-18,24,28,39H,6-7,9-12,33H2,1-2H3,(H,35,36)/t17-,18+,24+,28+/m0/s1
InChIKeyRDWATBZWJXCKTI-YKTBKYBCSA-N
MW612.70 g/mol
LogP4.07
Rot. Bonds6

About 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol

4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol (PubChem CID 90252589) has the molecular formula C30H34F2N6O4S and a molecular weight of 612.70 g/mol. Its IUPAC name is 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol.

Molecular Properties

Compound Name4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
PubChem CID90252589
Molecular FormulaC30H34F2N6O4S
Molecular Weight612.70 g/mol
Exact Mass612.23
IUPAC Name4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1S(C)(=O)=O
InChIInChI=1S/C30H34F2N6O4S/c1-17-11-18(12-24(33)28(17)43(2,40)41)21-5-8-34-16-26(21)36-29-35-15-20-3-4-25(37-38(20)29)27-22(31)13-19(14-23(27)32)30(39)6-9-42-10-7-30/h3-5,8,13-18,24,28,39H,6-7,9-12,33H2,1-2H3,(H,35,36)/t17-,18+,24+,28+/m0/s1
InChIKeyRDWATBZWJXCKTI-YKTBKYBCSA-N
XLogP4.07
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?
The IUPAC name of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol (CID 90252589) is 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol.
What is the SMILES notation for 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?
The canonical SMILES for 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H](N)[C@@H]1S(C)(=O)=O.
What is the InChIKey of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?
The InChIKey is RDWATBZWJXCKTI-YKTBKYBCSA-N. The full InChI is InChI=1S/C30H34F2N6O4S/c1-17-11-18(12-24(33)28(17)43(2,40)41)21-5-8-34-16-26(21)36-29-35-15-20-3-4-25(37-38(20)29)27-22(31)13-19(14-23(27)32)30(39)6-9-42-10-7-30/h3-5,8,13-18,24,28,39H,6-7,9-12,33H2,1-2H3,(H,35,36)/t17-,18+,24+,28+/m0/s1.
What are the key properties of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol?
4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol has a molecular weight of 612.70 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxan-4-ol is sourced from PubChem (CID 90252589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).