N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide

C22H22F3N3O2 — CID 58933843

IUPACN-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2F)CC1)c1ccnc(F)c1
InChIInChI=1S/C22H22F3N3O2/c23-17-2-1-3-18(24)20(17)15-11-16(15)22(30)28-8-5-13(6-9-28)12-27-21(29)14-4-7-26-19(25)10-14/h1-4,7,10,13,15-16H,5-6,8-9,11-12H2,(H,27,29)/t15-,16-/m1/s1
InChIKeyMWEHLVNHGRBTTI-HZPDHXFCSA-N
MW417.43 g/mol
LogP3.27
Rot. Bonds5

About N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide

N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide (PubChem CID 58933843) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide
PubChem CID58933843
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2F)CC1)c1ccnc(F)c1
InChIInChI=1S/C22H22F3N3O2/c23-17-2-1-3-18(24)20(17)15-11-16(15)22(30)28-8-5-13(6-9-28)12-27-21(29)14-4-7-26-19(25)10-14/h1-4,7,10,13,15-16H,5-6,8-9,11-12H2,(H,27,29)/t15-,16-/m1/s1
InChIKeyMWEHLVNHGRBTTI-HZPDHXFCSA-N
XLogP3.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-(2,6-difluorophenyl)cyclopropyl]-[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 58635319
N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]azetidin-3-yl]methyl]quinoline-6-carboxamide
CID 167779933
2-fluoro-N-[(3-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107412485
2-[1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178221
[2-(2-chloro-6-fluorophenyl)cyclopropyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546451
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoropyridine-4-carboxamide
CID 63896737
2-fluoro-N-[(3-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 103690727
2-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide
CID 115601906
N-[2-(cyclopropanecarbonylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 115598986
N-[[1-[(2S)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 58933589
4-fluoro-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 121108538
N-[2-(cycloheptylamino)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119620062

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide (CID 58933843) is N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide is O=C(NCC1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2F)CC1)c1ccnc(F)c1.
What is the InChIKey of N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide?
The InChIKey is MWEHLVNHGRBTTI-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-17-2-1-3-18(24)20(17)15-11-16(15)22(30)28-8-5-13(6-9-28)12-27-21(29)14-4-7-26-19(25)10-14/h1-4,7,10,13,15-16H,5-6,8-9,11-12H2,(H,27,29)/t15-,16-/m1/s1.
What are the key properties of N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide?
N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 58933843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).