[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone

C27H27F2N5O2 — CID 74982336

IUPAC[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
SMILESCOc1ccc(F)c(F)c1-c1cccc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)c1
InChIInChI=1S/C27H27F2N5O2/c1-33(2)18-11-13-34(14-12-18)22-10-8-20-26(31-22)32-27(30-20)25(35)17-6-4-5-16(15-17)23-21(36-3)9-7-19(28)24(23)29/h4-10,15,18H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyAUFCGOPELDKYRB-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.67
Rot. Bonds6

About [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone

[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone (PubChem CID 74982336) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
PubChem CID74982336
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
SMILESCOc1ccc(F)c(F)c1-c1cccc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)c1
InChIInChI=1S/C27H27F2N5O2/c1-33(2)18-11-13-34(14-12-18)22-10-8-20-26(31-22)32-27(30-20)25(35)17-6-4-5-16(15-17)23-21(36-3)9-7-19(28)24(23)29/h4-10,15,18H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyAUFCGOPELDKYRB-UHFFFAOYSA-N
XLogP4.67
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The IUPAC name of [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone (CID 74982336) is [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone.
What is the SMILES notation for [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The canonical SMILES for [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone is COc1ccc(F)c(F)c1-c1cccc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)c1.
What is the InChIKey of [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
The InChIKey is AUFCGOPELDKYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33(2)18-11-13-34(14-12-18)22-10-8-20-26(31-22)32-27(30-20)25(35)17-6-4-5-16(15-17)23-21(36-3)9-7-19(28)24(23)29/h4-10,15,18H,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone?
[3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone has a molecular weight of 491.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-difluoro-6-methoxyphenyl)phenyl]-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone is sourced from PubChem (CID 74982336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).