2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile

C25H26F2N4O2 — CID 161347675

IUPAC2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
SMILESCCNc1cc(Cc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2c1C(C#N)=CC2
InChIInChI=1S/C25H26F2N4O2/c1-3-29-21-14-19(30-20-7-6-18(15-28)23(20)21)12-16-4-5-17(13-22(16)33-2)24(32)31-10-8-25(26,27)9-11-31/h4-6,13-14H,3,7-12H2,1-2H3,(H,29,30)
InChIKeyVNNFMELJIVNHPV-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.45
Rot. Bonds6

About 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile

2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile (PubChem CID 161347675) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
PubChem CID161347675
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
SMILESCCNc1cc(Cc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2c1C(C#N)=CC2
InChIInChI=1S/C25H26F2N4O2/c1-3-29-21-14-19(30-20-7-6-18(15-28)23(20)21)12-16-4-5-17(13-22(16)33-2)24(32)31-10-8-25(26,27)9-11-31/h4-6,13-14H,3,7-12H2,1-2H3,(H,29,30)
InChIKeyVNNFMELJIVNHPV-UHFFFAOYSA-N
XLogP4.45
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-methoxy-4-(morpholine-4-carbonyl)phenyl]methyl]-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidine-5-carbonitrile
CID 158847229
[3-methoxy-4-[[4-(propan-2-ylamino)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-2-yl]methyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 159258768
6-[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyanilino]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436034
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 148890116
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone
CID 175904145
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 159261413
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 160761259
2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579
[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone
CID 162614623
[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 175904112
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The IUPAC name of 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile (CID 161347675) is 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile is CCNc1cc(Cc2ccc(C(=O)N3CCC(F)(F)CC3)cc2OC)nc2c1C(C#N)=CC2.
What is the InChIKey of 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The InChIKey is VNNFMELJIVNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-3-29-21-14-19(30-20-7-6-18(15-28)23(20)21)12-16-4-5-17(13-22(16)33-2)24(32)31-10-8-25(26,27)9-11-31/h4-6,13-14H,3,7-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile is sourced from PubChem (CID 161347675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).