N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide

C21H23F4N5O3 — CID 170192168

IUPACN-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=O)c2nc(Nc3cc(OC(C)(F)F)ccn3)ccc2C)CC(F)(F)C1
InChIInChI=1S/C21H23F4N5O3/c1-12-4-5-16(28-17-8-15(6-7-26-17)33-20(3,22)23)29-18(12)19(32)30-10-14(27-13(2)31)9-21(24,25)11-30/h4-8,14H,9-11H2,1-3H3,(H,27,31)(H,26,28,29)/t14-/m1/s1
InChIKeyXNURYWZLFXRJMQ-CQSZACIVSA-N
MW469.44 g/mol
LogP3.51
Rot. Bonds6

About N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide

N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide (PubChem CID 170192168) has the molecular formula C21H23F4N5O3 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide
PubChem CID170192168
Molecular FormulaC21H23F4N5O3
Molecular Weight469.44 g/mol
Exact Mass469.17
IUPAC NameN-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=O)c2nc(Nc3cc(OC(C)(F)F)ccn3)ccc2C)CC(F)(F)C1
InChIInChI=1S/C21H23F4N5O3/c1-12-4-5-16(28-17-8-15(6-7-26-17)33-20(3,22)23)29-18(12)19(32)30-10-14(27-13(2)31)9-21(24,25)11-30/h4-8,14H,9-11H2,1-3H3,(H,27,31)(H,26,28,29)/t14-/m1/s1
InChIKeyXNURYWZLFXRJMQ-CQSZACIVSA-N
XLogP3.51
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036173
N-[[1-[6-[(4-cyclobutyloxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036164
ethyl 3-methyl-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-2-carboxylate
CID 162721731
[(2S)-2-ethyl-5,5-difluoropiperidin-1-yl]-[3-fluoro-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]-2-pyridinyl]methanone
CID 170192188
[5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyridine-4-carbonyl]piperidin-2-yl]methyl carbamate
CID 175396184
[(2R)-5,5-difluoro-1-[5-methyl-2-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidine-4-carbonyl]piperidin-2-yl]methyl N-tert-butylcarbamate
CID 175396215
2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 174049608
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid
CID 175717505
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396225
[5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methyl carbamate
CID 175396226
2,6-dimethyl-N-[4-(trifluoromethoxy)-2-pyridinyl]pyrimidin-4-amine
CID 163629227
N-[[(2R)-5,5-difluoro-1-[3-methyl-6-(pyrimidin-4-ylamino)pyridine-2-carbonyl]piperidin-2-yl]methyl]acetamide
CID 162721730

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide (CID 170192168) is N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide is CC(=O)N[C@H]1CN(C(=O)c2nc(Nc3cc(OC(C)(F)F)ccn3)ccc2C)CC(F)(F)C1.
What is the InChIKey of N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide?
The InChIKey is XNURYWZLFXRJMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F4N5O3/c1-12-4-5-16(28-17-8-15(6-7-26-17)33-20(3,22)23)29-18(12)19(32)30-10-14(27-13(2)31)9-21(24,25)11-30/h4-8,14H,9-11H2,1-3H3,(H,27,31)(H,26,28,29)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide?
N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide has a molecular weight of 469.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-[[4-(1,1-difluoroethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-3-yl]acetamide is sourced from PubChem (CID 170192168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).