tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate

C25H29F2N7O3 — CID 139316143

IUPACtert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H29F2N7O3/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36)
InChIKeySQFJLHBNGXWRDH-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 139316143) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID139316143
Molecular FormulaC25H29F2N7O3
Molecular Weight513.55 g/mol
Exact Mass513.23
IUPAC Nametert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H29F2N7O3/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36)
InChIKeySQFJLHBNGXWRDH-UHFFFAOYSA-N
XLogP3.98
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate (CID 139316143) is tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is SQFJLHBNGXWRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 513.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 139316143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).