N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide

C17H22F2N6O — CID 127978035

IUPACN-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCC(F)(F)C1)N1CCC(Nc2ccc3nccn3n2)C1
InChIInChI=1S/C17H22F2N6O/c18-17(19)6-1-2-12(10-17)22-16(26)24-8-5-13(11-24)21-14-3-4-15-20-7-9-25(15)23-14/h3-4,7,9,12-13H,1-2,5-6,8,10-11H2,(H,21,23)(H,22,26)
InChIKeyMMFSXCAEOIUDJY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.50
Rot. Bonds3

About N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide

N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide (PubChem CID 127978035) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide
PubChem CID127978035
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC NameN-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCC(F)(F)C1)N1CCC(Nc2ccc3nccn3n2)C1
InChIInChI=1S/C17H22F2N6O/c18-17(19)6-1-2-12(10-17)22-16(26)24-8-5-13(11-24)21-14-3-4-15-20-7-9-25(15)23-14/h3-4,7,9,12-13H,1-2,5-6,8,10-11H2,(H,21,23)(H,22,26)
InChIKeyMMFSXCAEOIUDJY-UHFFFAOYSA-N
XLogP2.50
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide (CID 127978035) is N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide is O=C(NC1CCCC(F)(F)C1)N1CCC(Nc2ccc3nccn3n2)C1.
What is the InChIKey of N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide?
The InChIKey is MMFSXCAEOIUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c18-17(19)6-1-2-12(10-17)22-16(26)24-8-5-13(11-24)21-14-3-4-15-20-7-9-25(15)23-14/h3-4,7,9,12-13H,1-2,5-6,8,10-11H2,(H,21,23)(H,22,26).
What are the key properties of N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide?
N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclohexyl)-3-(imidazo[1,2-b]pyridazin-6-ylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 127978035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).