N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide

C29H23F6N5O3 — CID 88995783

IUPACN-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)cc4)cn23)ccc1C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H23F6N5O3/c1-17-12-18(2-7-22(17)26(41)39-27(16-36)8-9-27)24-14-38-25-23(37-11-10-28(30,31)32)13-21(15-40(24)25)42-19-3-5-20(6-4-19)43-29(33,34)35/h2-7,12-15,37H,8-11H2,1H3,(H,39,41)
InChIKeyYYUFUTXYEYNWQF-UHFFFAOYSA-N
MW603.52 g/mol
LogP7.15
Rot. Bonds9

About N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide

N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 88995783) has the molecular formula C29H23F6N5O3 and a molecular weight of 603.52 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID88995783
Molecular FormulaC29H23F6N5O3
Molecular Weight603.52 g/mol
Exact Mass603.17
IUPAC NameN-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)cc4)cn23)ccc1C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H23F6N5O3/c1-17-12-18(2-7-22(17)26(41)39-27(16-36)8-9-27)24-14-38-25-23(37-11-10-28(30,31)32)13-21(15-40(24)25)42-19-3-5-20(6-4-19)43-29(33,34)35/h2-7,12-15,37H,8-11H2,1H3,(H,39,41)
InChIKeyYYUFUTXYEYNWQF-UHFFFAOYSA-N
XLogP7.15
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 88995783) is N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)cc4)cn23)ccc1C(=O)NC1(C#N)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is YYUFUTXYEYNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N5O3/c1-17-12-18(2-7-22(17)26(41)39-27(16-36)8-9-27)24-14-38-25-23(37-11-10-28(30,31)32)13-21(15-40(24)25)42-19-3-5-20(6-4-19)43-29(33,34)35/h2-7,12-15,37H,8-11H2,1H3,(H,39,41).
What are the key properties of N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 603.52 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-methyl-4-[6-[4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 88995783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).