5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

C27H31Cl2N7O — CID 163364426

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESCC(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)[nH]c2C1
InChIInChI=1S/C27H31Cl2N7O/c1-15(17-6-8-35(3)9-7-17)36-13-23-24(14-36)32-27(31-23)26-19-10-18(4-5-22(19)33-34-26)37-16(2)25-20(28)11-30-12-21(25)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,31,32)(H,33,34)/t15?,16-/m1/s1
InChIKeyBGPFUVHBSWTYES-OEMAIJDKSA-N
MW540.50 g/mol
LogP5.84
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (PubChem CID 163364426) has the molecular formula C27H31Cl2N7O and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
PubChem CID163364426
Molecular FormulaC27H31Cl2N7O
Molecular Weight540.50 g/mol
Exact Mass539.20
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESCC(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)[nH]c2C1
InChIInChI=1S/C27H31Cl2N7O/c1-15(17-6-8-35(3)9-7-17)36-13-23-24(14-36)32-27(31-23)26-19-10-18(4-5-22(19)33-34-26)37-16(2)25-20(28)11-30-12-21(25)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,31,32)(H,33,34)/t15?,16-/m1/s1
InChIKeyBGPFUVHBSWTYES-OEMAIJDKSA-N
XLogP5.84
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (CID 163364426) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is CC(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)[nH]c2C1.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The InChIKey is BGPFUVHBSWTYES-OEMAIJDKSA-N. The full InChI is InChI=1S/C27H31Cl2N7O/c1-15(17-6-8-35(3)9-7-17)36-13-23-24(14-36)32-27(31-23)26-19-10-18(4-5-22(19)33-34-26)37-16(2)25-20(28)11-30-12-21(25)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,31,32)(H,33,34)/t15?,16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole has a molecular weight of 540.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-[1-(1-methylpiperidin-4-yl)ethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is sourced from PubChem (CID 163364426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).