N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide

C25H29F6N5O2 — CID 167245093

IUPACN-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)C3(F)CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C25H29F6N5O2/c26-23(9-10-23)22(38)35-21(15-3-6-24(27,28)7-4-15)17-13-36-18(33-17)11-16(12-32-36)20(14-1-2-14)34-19(37)5-8-25(29,30)31/h11-15,20-21H,1-10H2,(H,34,37)(H,35,38)/t20?,21-/m0/s1
InChIKeyJDVWTVSSLFWMAZ-LBAQZLPGSA-N
MW545.53 g/mol
LogP5.12
Rot. Bonds9

About N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide

N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 167245093) has the molecular formula C25H29F6N5O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID167245093
Molecular FormulaC25H29F6N5O2
Molecular Weight545.53 g/mol
Exact Mass545.22
IUPAC NameN-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
SMILESO=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)C3(F)CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C25H29F6N5O2/c26-23(9-10-23)22(38)35-21(15-3-6-24(27,28)7-4-15)17-13-36-18(33-17)11-16(12-32-36)20(14-1-2-14)34-19(37)5-8-25(29,30)31/h11-15,20-21H,1-10H2,(H,34,37)(H,35,38)/t20?,21-/m0/s1
InChIKeyJDVWTVSSLFWMAZ-LBAQZLPGSA-N
XLogP5.12
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 166500164
N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245247
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide
CID 167245085
cis-(1R,2S)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 166825461
(1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide
CID 167245378
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
CID 167245670
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 167245263
N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245836
2-cyano-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]benzamide
CID 167245691
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]pyridine-3-carboxamide
CID 167245317
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 167245596
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide
CID 167245502

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide (CID 167245093) is N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)C3(F)CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is JDVWTVSSLFWMAZ-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H29F6N5O2/c26-23(9-10-23)22(38)35-21(15-3-6-24(27,28)7-4-15)17-13-36-18(33-17)11-16(12-32-36)20(14-1-2-14)34-19(37)5-8-25(29,30)31/h11-15,20-21H,1-10H2,(H,34,37)(H,35,38)/t20?,21-/m0/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide?
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 545.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167245093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).