3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

C27H34FN5O3 — CID 176960841

IUPAC3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCN(CC1CCOCC1)C(=O)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cnc4C3)cc2)CC1
InChIInChI=1S/C27H34FN5O3/c1-31(16-19-8-12-36-13-9-19)27(35)32-10-6-21(7-11-32)20-2-4-24(5-3-20)30-26(34)33-17-22-14-23(28)15-29-25(22)18-33/h2-5,14-15,19,21H,6-13,16-18H2,1H3,(H,30,34)
InChIKeyBEHXNTRDRHOZSX-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.43
Rot. Bonds4

About 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 176960841) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID176960841
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCN(CC1CCOCC1)C(=O)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cnc4C3)cc2)CC1
InChIInChI=1S/C27H34FN5O3/c1-31(16-19-8-12-36-13-9-19)27(35)32-10-6-21(7-11-32)20-2-4-24(5-3-20)30-26(34)33-17-22-14-23(28)15-29-25(22)18-33/h2-5,14-15,19,21H,6-13,16-18H2,1H3,(H,30,34)
InChIKeyBEHXNTRDRHOZSX-UHFFFAOYSA-N
XLogP4.43
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-N-[4-(1-sulfamoylpiperidin-4-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176961054
N-[4-[(1,3-dihydroxy-2,2-dimethylpropyl)amino]phenyl]-3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176960672
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69452897
N-[4-[1-(2,2-dimethylpropylcarbamoyl)piperidin-4-yl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960821
4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960577
1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914988
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
1-(5-fluoro-2-pyridinyl)-3-[methyl(oxan-4-ylmethyl)amino]propan-1-one
CID 83126274
4-[4-(dimethylsulfamoyl)phenyl]-N-(oxan-4-yl)piperidine-1-carboxamide
CID 144925862
(2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-N-(2-methyl-4-pyridinyl)morpholine-4-carboxamide
CID 129343856

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 176960841) is 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is CN(CC1CCOCC1)C(=O)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cnc4C3)cc2)CC1.
What is the InChIKey of 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is BEHXNTRDRHOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-31(16-19-8-12-36-13-9-19)27(35)32-10-6-21(7-11-32)20-2-4-24(5-3-20)30-26(34)33-17-22-14-23(28)15-29-25(22)18-33/h2-5,14-15,19,21H,6-13,16-18H2,1H3,(H,30,34).
What are the key properties of 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 176960841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).