7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C40H34Br2F2N12O — CID 158797499

IUPAC7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CCC(c5cnn(C(F)F)c5)CC4)c(Br)cn3)ccc2c1.N#Cc1cnn2c(-c3cc(N[C@H]4CCOC4)c(Br)cn3)ccc2c1
InChIInChI=1S/C23H20BrF2N7.C17H14BrN5O/c24-19-12-28-21(22-6-5-18-7-14(9-27)10-30-33(18)22)8-20(19)31-17-3-1-15(2-4-17)16-11-29-32(13-16)23(25)26;18-14-9-20-16(6-15(14)22-12-3-4-24-10-12)17-2-1-13-5-11(7-19)8-21-23(13)17/h5-8,10-13,15,17,23H,1-4H2,(H,28,31);1-2,5-6,8-9,12H,3-4,10H2,(H,20,22)/t;12-/m.0/s1
InChIKeyITAUFQHWSCEEJJ-WKEFIFSLSA-N
MW896.60 g/mol
LogP8.99
Rot. Bonds8

About 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 158797499) has the molecular formula C40H34Br2F2N12O and a molecular weight of 896.60 g/mol. Its IUPAC name is 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID158797499
Molecular FormulaC40H34Br2F2N12O
Molecular Weight896.60 g/mol
Exact Mass894.13
IUPAC Name7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CCC(c5cnn(C(F)F)c5)CC4)c(Br)cn3)ccc2c1.N#Cc1cnn2c(-c3cc(N[C@H]4CCOC4)c(Br)cn3)ccc2c1
InChIInChI=1S/C23H20BrF2N7.C17H14BrN5O/c24-19-12-28-21(22-6-5-18-7-14(9-27)10-30-33(18)22)8-20(19)31-17-3-1-15(2-4-17)16-11-29-32(13-16)23(25)26;18-14-9-20-16(6-15(14)22-12-3-4-24-10-12)17-2-1-13-5-11(7-19)8-21-23(13)17/h5-8,10-13,15,17,23H,1-4H2,(H,28,31);1-2,5-6,8-9,12H,3-4,10H2,(H,20,22)/t;12-/m.0/s1
InChIKeyITAUFQHWSCEEJJ-WKEFIFSLSA-N
XLogP8.99
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.60
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 158797499) is 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CCC(c5cnn(C(F)F)c5)CC4)c(Br)cn3)ccc2c1.N#Cc1cnn2c(-c3cc(N[C@H]4CCOC4)c(Br)cn3)ccc2c1.
What is the InChIKey of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ITAUFQHWSCEEJJ-WKEFIFSLSA-N. The full InChI is InChI=1S/C23H20BrF2N7.C17H14BrN5O/c24-19-12-28-21(22-6-5-18-7-14(9-27)10-30-33(18)22)8-20(19)31-17-3-1-15(2-4-17)16-11-29-32(13-16)23(25)26;18-14-9-20-16(6-15(14)22-12-3-4-24-10-12)17-2-1-13-5-11(7-19)8-21-23(13)17/h5-8,10-13,15,17,23H,1-4H2,(H,28,31);1-2,5-6,8-9,12H,3-4,10H2,(H,20,22)/t;12-/m.0/s1.
What are the key properties of 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 896.60 g/mol, XLogP of 8.99, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-bromo-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-bromo-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 158797499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).