tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate

C28H24F3N5O4 — CID 118144901

IUPACtert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(F)cc12
InChIInChI=1S/C28H24F3N5O4/c1-15-23(35-12-6-9-22(25(35)32-15)39-14-18-19(30)7-5-8-20(18)31)26(37)33-24-17-13-16(29)10-11-21(17)36(34-24)27(38)40-28(2,3)4/h5-13H,14H2,1-4H3,(H,33,34,37)
InChIKeyPQEGRFCMBLGSKE-UHFFFAOYSA-N
MW551.53 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate

tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate (PubChem CID 118144901) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate
PubChem CID118144901
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Nametert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(F)cc12
InChIInChI=1S/C28H24F3N5O4/c1-15-23(35-12-6-9-22(25(35)32-15)39-14-18-19(30)7-5-8-20(18)31)26(37)33-24-17-13-16(29)10-11-21(17)36(34-24)27(38)40-28(2,3)4/h5-13H,14H2,1-4H3,(H,33,34,37)
InChIKeyPQEGRFCMBLGSKE-UHFFFAOYSA-N
XLogP6.02
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate (CID 118144901) is tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)Nc1nn(C(=O)OC(C)(C)C)c2ccc(F)cc12.
What is the InChIKey of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate?
The InChIKey is PQEGRFCMBLGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-15-23(35-12-6-9-22(25(35)32-15)39-14-18-19(30)7-5-8-20(18)31)26(37)33-24-17-13-16(29)10-11-21(17)36(34-24)27(38)40-28(2,3)4/h5-13H,14H2,1-4H3,(H,33,34,37).
What are the key properties of tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate?
tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate has a molecular weight of 551.53 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate is sourced from PubChem (CID 118144901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).