[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C27H30FN7O — CID 21050370

IUPAC[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2cc[nH]c2)CC1
InChIInChI=1S/C27H30FN7O/c28-27(9-16-33(17-10-27)19-20-6-13-29-18-20)26(36)34-14-7-21(8-15-34)35-24-23(5-3-12-31-24)32-25(35)22-4-1-2-11-30-22/h1-6,11-13,18,21,29H,7-10,14-17,19H2
InChIKeyBKRXVQDKRYGROE-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.99
Rot. Bonds5

About [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050370) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID21050370
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2cc[nH]c2)CC1
InChIInChI=1S/C27H30FN7O/c28-27(9-16-33(17-10-27)19-20-6-13-29-18-20)26(36)34-14-7-21(8-15-34)35-24-23(5-3-12-31-24)32-25(35)22-4-1-2-11-30-22/h1-6,11-13,18,21,29H,7-10,14-17,19H2
InChIKeyBKRXVQDKRYGROE-UHFFFAOYSA-N
XLogP3.99
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050370) is [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is O=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2cc[nH]c2)CC1.
What is the InChIKey of [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is BKRXVQDKRYGROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c28-27(9-16-33(17-10-27)19-20-6-13-29-18-20)26(36)34-14-7-21(8-15-34)35-24-23(5-3-12-31-24)32-25(35)22-4-1-2-11-30-22/h1-6,11-13,18,21,29H,7-10,14-17,19H2.
What are the key properties of [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 487.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).