4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

C30H29F2N7O — CID 154665595

IUPAC4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CC4COCC4C3)cc2F)cc1F
InChIInChI=1S/C30H29F2N7O/c31-24-10-18(3-4-19(24)12-33)29-36-28-27(37-9-1-2-22(34)15-37)7-8-35-30(28)39(29)26-6-5-23(11-25(26)32)38-13-20-16-40-17-21(20)14-38/h3-8,10-11,20-22H,1-2,9,13-17,34H2
InChIKeyVQWHVGONPDEJHY-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.25
Rot. Bonds4

About 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile

4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 154665595) has the molecular formula C30H29F2N7O and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
PubChem CID154665595
Molecular FormulaC30H29F2N7O
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CC4COCC4C3)cc2F)cc1F
InChIInChI=1S/C30H29F2N7O/c31-24-10-18(3-4-19(24)12-33)29-36-28-27(37-9-1-2-22(34)15-37)7-8-35-30(28)39(29)26-6-5-23(11-25(26)32)38-13-20-16-40-17-21(20)14-38/h3-8,10-11,20-22H,1-2,9,13-17,34H2
InChIKeyVQWHVGONPDEJHY-UHFFFAOYSA-N
XLogP4.25
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile (CID 154665595) is 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc3c(N4CCCC(N)C4)ccnc3n2-c2ccc(N3CC4COCC4C3)cc2F)cc1F.
What is the InChIKey of 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is VQWHVGONPDEJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O/c31-24-10-18(3-4-19(24)12-33)29-36-28-27(37-9-1-2-22(34)15-37)7-8-35-30(28)39(29)26-6-5-23(11-25(26)32)38-13-20-16-40-17-21(20)14-38/h3-8,10-11,20-22H,1-2,9,13-17,34H2.
What are the key properties of 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile?
4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 541.61 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-fluorophenyl]-7-(3-aminopiperidin-1-yl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 154665595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).