N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide

C22H28FN5O3 — CID 87608841

IUPACN-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide
SMILESCc1ccc(NC(=O)Nc2cc(C[C@]3(CON(C)C=O)CCCNC3)ccc2F)cn1
InChIInChI=1S/C22H28FN5O3/c1-16-4-6-18(12-25-16)26-21(30)27-20-10-17(5-7-19(20)23)11-22(8-3-9-24-13-22)14-31-28(2)15-29/h4-7,10,12,15,24H,3,8-9,11,13-14H2,1-2H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyYIMXOCHKMOPKTN-JOCHJYFZSA-N
MW429.50 g/mol
LogP3.11
Rot. Bonds8

About N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide

N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide (PubChem CID 87608841) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide.

Molecular Properties

Compound NameN-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide
PubChem CID87608841
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC NameN-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide
SMILESCc1ccc(NC(=O)Nc2cc(C[C@]3(CON(C)C=O)CCCNC3)ccc2F)cn1
InChIInChI=1S/C22H28FN5O3/c1-16-4-6-18(12-25-16)26-21(30)27-20-10-17(5-7-19(20)23)11-22(8-3-9-24-13-22)14-31-28(2)15-29/h4-7,10,12,15,24H,3,8-9,11,13-14H2,1-2H3,(H2,26,27,30)/t22-/m1/s1
InChIKeyYIMXOCHKMOPKTN-JOCHJYFZSA-N
XLogP3.11
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(3S)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 68872842
[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl-methylamino] (3S)-pyrrolidine-3-carboxylate
CID 87785503
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
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-piperidin-3-yloxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 142676191
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
CID 90992173
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide?
The IUPAC name of N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide (CID 87608841) is N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide.
What is the SMILES notation for N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide?
The canonical SMILES for N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide is Cc1ccc(NC(=O)Nc2cc(C[C@]3(CON(C)C=O)CCCNC3)ccc2F)cn1.
What is the InChIKey of N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide?
The InChIKey is YIMXOCHKMOPKTN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-16-4-6-18(12-25-16)26-21(30)27-20-10-17(5-7-19(20)23)11-22(8-3-9-24-13-22)14-31-28(2)15-29/h4-7,10,12,15,24H,3,8-9,11,13-14H2,1-2H3,(H2,26,27,30)/t22-/m1/s1.
What are the key properties of N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide?
N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide has a molecular weight of 429.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]methoxy]-N-methylformamide is sourced from PubChem (CID 87608841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).