N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H35F4N7O2 — CID 157030554

IUPACN-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H35F4N7O2/c1-16(2)39-21(9-12-33-39)27(41)37-26(18-7-10-28(31,32)11-8-18)20-15-38-23(35-20)13-19(14-34-38)25(17-3-4-17)36-24(40)6-5-22(29)30/h9,12-18,22,25-26H,3-8,10-11H2,1-2H3,(H,36,40)(H,37,41)/t25?,26-/m0/s1
InChIKeyILHUEOSBGVEIMU-AMVUTOCUSA-N
MW577.63 g/mol
LogP5.42
Rot. Bonds11

About N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030554) has the molecular formula C28H35F4N7O2 and a molecular weight of 577.63 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID157030554
Molecular FormulaC28H35F4N7O2
Molecular Weight577.63 g/mol
Exact Mass577.28
IUPAC NameN-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H35F4N7O2/c1-16(2)39-21(9-12-33-39)27(41)37-26(18-7-10-28(31,32)11-8-18)20-15-38-23(35-20)13-19(14-34-38)25(17-3-4-17)36-24(40)6-5-22(29)30/h9,12-18,22,25-26H,3-8,10-11H2,1-2H3,(H,36,40)(H,37,41)/t25?,26-/m0/s1
InChIKeyILHUEOSBGVEIMU-AMVUTOCUSA-N
XLogP5.42
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030554) is N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)CCC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ILHUEOSBGVEIMU-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H35F4N7O2/c1-16(2)39-21(9-12-33-39)27(41)37-26(18-7-10-28(31,32)11-8-18)20-15-38-23(35-20)13-19(14-34-38)25(17-3-4-17)36-24(40)6-5-22(29)30/h9,12-18,22,25-26H,3-8,10-11H2,1-2H3,(H,36,40)(H,37,41)/t25?,26-/m0/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).