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

C25H29F6N5O2 — CID 166500164

IUPACN-[(S)-[7-[(R)-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)N[C@@H](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+/m1/s1
InChIKeyJDVWTVSSLFWMAZ-RTWAWAEBSA-N
MW545.53 g/mol
LogP5.12
Rot. Bonds9

About 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

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 (PubChem CID 166500164) has the molecular formula C25H29F6N5O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID166500164
Molecular FormulaC25H29F6N5O2
Molecular Weight545.53 g/mol
Exact Mass545.22
IUPAC NameN-[(S)-[7-[(R)-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)N[C@@H](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+/m1/s1
InChIKeyJDVWTVSSLFWMAZ-RTWAWAEBSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)C3(F)CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of 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?
The InChIKey is JDVWTVSSLFWMAZ-RTWAWAEBSA-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+/m1/s1.
What are the key properties of 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?
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 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-[(R)-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 166500164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).