4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one

C27H26FN5O2 — CID 176618644

IUPAC4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one
SMILESCNCc1cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1
InChIInChI=1S/C27H26FN5O2/c1-29-12-17-10-19(2-3-20(17)16-7-9-35-15-16)32-23-5-4-21(22-13-31-27(34)26(22)23)24-14-30-25-11-18(28)6-8-33(24)25/h2-6,8,10-11,14,16,29,32H,7,9,12-13,15H2,1H3,(H,31,34)/t16-/m1/s1
InChIKeyKKFUIGVZXIECOM-MRXNPFEDSA-N
MW471.54 g/mol
LogP4.35
Rot. Bonds6

About 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one

4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one (PubChem CID 176618644) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one
PubChem CID176618644
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one
SMILESCNCc1cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1
InChIInChI=1S/C27H26FN5O2/c1-29-12-17-10-19(2-3-20(17)16-7-9-35-15-16)32-23-5-4-21(22-13-31-27(34)26(22)23)24-14-30-25-11-18(28)6-8-33(24)25/h2-6,8,10-11,14,16,29,32H,7,9,12-13,15H2,1H3,(H,31,34)/t16-/m1/s1
InChIKeyKKFUIGVZXIECOM-MRXNPFEDSA-N
XLogP4.35
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one (CID 176618644) is 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one is CNCc1cc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1.
What is the InChIKey of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one?
The InChIKey is KKFUIGVZXIECOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-29-12-17-10-19(2-3-20(17)16-7-9-35-15-16)32-23-5-4-21(22-13-31-27(34)26(22)23)24-14-30-25-11-18(28)6-8-33(24)25/h2-6,8,10-11,14,16,29,32H,7,9,12-13,15H2,1H3,(H,31,34)/t16-/m1/s1.
What are the key properties of 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one?
4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one has a molecular weight of 471.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[3-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]anilino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176618644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).