[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

C22H19F2N9O2 — CID 146345419

IUPAC[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
SMILESN#Cc1cnn2c(-c3cc(NC4CC(CNC(=O)O)C4)c(-c4cn(C(F)F)nn4)cn3)ccc2c1
InChIInChI=1S/C22H19F2N9O2/c23-21(24)32-11-19(30-31-32)16-10-26-18(20-2-1-15-5-13(7-25)9-28-33(15)20)6-17(16)29-14-3-12(4-14)8-27-22(34)35/h1-2,5-6,9-12,14,21,27H,3-4,8H2,(H,26,29)(H,34,35)
InChIKeyVKUWKBCTYREUCT-UHFFFAOYSA-N
MW479.45 g/mol
LogP3.38
Rot. Bonds7

About [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (PubChem CID 146345419) has the molecular formula C22H19F2N9O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
PubChem CID146345419
Molecular FormulaC22H19F2N9O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
SMILESN#Cc1cnn2c(-c3cc(NC4CC(CNC(=O)O)C4)c(-c4cn(C(F)F)nn4)cn3)ccc2c1
InChIInChI=1S/C22H19F2N9O2/c23-21(24)32-11-19(30-31-32)16-10-26-18(20-2-1-15-5-13(7-25)9-28-33(15)20)6-17(16)29-14-3-12(4-14)8-27-22(34)35/h1-2,5-6,9-12,14,21,27H,3-4,8H2,(H,26,29)(H,34,35)
InChIKeyVKUWKBCTYREUCT-UHFFFAOYSA-N
XLogP3.38
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (CID 146345419) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.
What is the SMILES notation for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is N#Cc1cnn2c(-c3cc(NC4CC(CNC(=O)O)C4)c(-c4cn(C(F)F)nn4)cn3)ccc2c1.
What is the InChIKey of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
The InChIKey is VKUWKBCTYREUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N9O2/c23-21(24)32-11-19(30-31-32)16-10-26-18(20-2-1-15-5-13(7-25)9-28-33(15)20)6-17(16)29-14-3-12(4-14)8-27-22(34)35/h1-2,5-6,9-12,14,21,27H,3-4,8H2,(H,26,29)(H,34,35).
What are the key properties of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?
[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid has a molecular weight of 479.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(difluoromethyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is sourced from PubChem (CID 146345419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).