N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide

C22H28FN5O2 — CID 66677156

IUPACN-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H]1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C22H28FN5O2/c1-4-21(29)27(3)18-9-10-28(14-18)13-16-6-8-19(23)20(11-16)26-22(30)25-17-7-5-15(2)24-12-17/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H2,25,26,30)/t18-/m1/s1
InChIKeyXZWAKCOXRGRJAW-GOSISDBHSA-N
MW413.50 g/mol
LogP3.62
Rot. Bonds6

About N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide

N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide (PubChem CID 66677156) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
PubChem CID66677156
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H]1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C22H28FN5O2/c1-4-21(29)27(3)18-9-10-28(14-18)13-16-6-8-19(23)20(11-16)26-22(30)25-17-7-5-15(2)24-12-17/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H2,25,26,30)/t18-/m1/s1
InChIKeyXZWAKCOXRGRJAW-GOSISDBHSA-N
XLogP3.62
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
N-[(3S)-1-[[3-[(6-ethyl-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperidin-3-yl]-N,2-dimethylpropanamide
CID 66676795
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
CID 90992173

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?
The IUPAC name of N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide (CID 66677156) is N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide is CCC(=O)N(C)[C@@H]1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?
The InChIKey is XZWAKCOXRGRJAW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-4-21(29)27(3)18-9-10-28(14-18)13-16-6-8-19(23)20(11-16)26-22(30)25-17-7-5-15(2)24-12-17/h5-8,11-12,18H,4,9-10,13-14H2,1-3H3,(H2,25,26,30)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide?
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide has a molecular weight of 413.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 66677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).