7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C30H31F3N10O — CID 146345383

IUPAC7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(c3cnn(C(F)F)c3)CC2)nn1
InChIInChI=1S/C30H31F3N10O/c1-30(2,44)28(31)17-41-16-26(39-40-41)23-14-35-25(27-8-7-22-9-18(11-34)12-37-43(22)27)10-24(23)38-21-5-3-19(4-6-21)20-13-36-42(15-20)29(32)33/h7-10,12-16,19,21,28-29,44H,3-6,17H2,1-2H3,(H,35,38)/t19?,21?,28-/m1/s1
InChIKeyPXTRHUOQUGRCCF-IWWPJXLMSA-N
MW604.64 g/mol
LogP5.37
Rot. Bonds9

About 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345383) has the molecular formula C30H31F3N10O and a molecular weight of 604.64 g/mol. Its IUPAC name is 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345383
Molecular FormulaC30H31F3N10O
Molecular Weight604.64 g/mol
Exact Mass604.26
IUPAC Name7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(c3cnn(C(F)F)c3)CC2)nn1
InChIInChI=1S/C30H31F3N10O/c1-30(2,44)28(31)17-41-16-26(39-40-41)23-14-35-25(27-8-7-22-9-18(11-34)12-37-43(22)27)10-24(23)38-21-5-3-19(4-6-21)20-13-36-42(15-20)29(32)33/h7-10,12-16,19,21,28-29,44H,3-6,17H2,1-2H3,(H,35,38)/t19?,21?,28-/m1/s1
InChIKeyPXTRHUOQUGRCCF-IWWPJXLMSA-N
XLogP5.37
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-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-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345383) is 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CCC(c3cnn(C(F)F)c3)CC2)nn1.
What is the InChIKey of 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is PXTRHUOQUGRCCF-IWWPJXLMSA-N. The full InChI is InChI=1S/C30H31F3N10O/c1-30(2,44)28(31)17-41-16-26(39-40-41)23-14-35-25(27-8-7-22-9-18(11-34)12-37-43(22)27)10-24(23)38-21-5-3-19(4-6-21)20-13-36-42(15-20)29(32)33/h7-10,12-16,19,21,28-29,44H,3-6,17H2,1-2H3,(H,35,38)/t19?,21?,28-/m1/s1.
What are the key properties of 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 604.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).