N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide

C28H30F5N7O4 — CID 157031209

IUPACN-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc(C(NC(=O)c3cncc(N4CCCC4=O)c3)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C28H30F5N7O4/c29-27(30)6-3-16(4-7-27)24(38-26(44)17-10-19(14-34-12-17)39-9-1-2-23(39)42)20-15-40-21(36-20)11-18(13-35-40)25(43)37-22(41)5-8-28(31,32)33/h10-16,24-25,43H,1-9H2,(H,37,41)(H,38,44)/t24?,25-/m1/s1
InChIKeyZVVPRKLRXIUTIK-WUBHUQEYSA-N
MW623.58 g/mol
LogP4.00
Rot. Bonds9

About N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 157031209) has the molecular formula C28H30F5N7O4 and a molecular weight of 623.58 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID157031209
Molecular FormulaC28H30F5N7O4
Molecular Weight623.58 g/mol
Exact Mass623.23
IUPAC NameN-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc(C(NC(=O)c3cncc(N4CCCC4=O)c3)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C28H30F5N7O4/c29-27(30)6-3-16(4-7-27)24(38-26(44)17-10-19(14-34-12-17)39-9-1-2-23(39)42)20-15-40-21(36-20)11-18(13-35-40)25(43)37-22(41)5-8-28(31,32)33/h10-16,24-25,43H,1-9H2,(H,37,41)(H,38,44)/t24?,25-/m1/s1
InChIKeyZVVPRKLRXIUTIK-WUBHUQEYSA-N
XLogP4.00
TPSA141.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
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4-Amino-N-(trans-4-hydroxycyclohexyl)-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 68230695
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538984
6-methyl-N-[7-methyl-8-[[(3S)-3-methyl-4-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyridine-3-carboxamide
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US9782415, Example 79
CID 68914782
4-amino-N-(4-hydroxycyclohexyl)-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
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N-cyclopropyl-5-[2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 77550809
US10988478, Example 263
CID 129297870
US10988478, Example 259
CID 135354441
US10988478, Example 282
CID 135354459
US10618903, Example 209
CID 139508074

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide (CID 157031209) is N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide is O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc(C(NC(=O)c3cncc(N4CCCC4=O)c3)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is ZVVPRKLRXIUTIK-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H30F5N7O4/c29-27(30)6-3-16(4-7-27)24(38-26(44)17-10-19(14-34-12-17)39-9-1-2-23(39)42)20-15-40-21(36-20)11-18(13-35-40)25(43)37-22(41)5-8-28(31,32)33/h10-16,24-25,43H,1-9H2,(H,37,41)(H,38,44)/t24?,25-/m1/s1.
What are the key properties of N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 623.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2-oxopyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 157031209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).