N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide

C22H24FN5O2 — CID 163522972

IUPACN-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESC=C(C(=O)NC1CCN(C)[C@@H](c2nc3ccc(F)cc3[nH]2)C1)c1ccc(OC)nc1
InChIInChI=1S/C22H24FN5O2/c1-13(14-4-7-20(30-3)24-12-14)22(29)25-16-8-9-28(2)19(11-16)21-26-17-6-5-15(23)10-18(17)27-21/h4-7,10,12,16,19H,1,8-9,11H2,2-3H3,(H,25,29)(H,26,27)/t16?,19-/m1/s1
InChIKeyDMKQIFNKZDTMNB-LRTDYKAYSA-N
MW409.47 g/mol
LogP3.07
Rot. Bonds5

About N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide

N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide (PubChem CID 163522972) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
PubChem CID163522972
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide
SMILESC=C(C(=O)NC1CCN(C)[C@@H](c2nc3ccc(F)cc3[nH]2)C1)c1ccc(OC)nc1
InChIInChI=1S/C22H24FN5O2/c1-13(14-4-7-20(30-3)24-12-14)22(29)25-16-8-9-28(2)19(11-16)21-26-17-6-5-15(23)10-18(17)27-21/h4-7,10,12,16,19H,1,8-9,11H2,2-3H3,(H,25,29)(H,26,27)/t16?,19-/m1/s1
InChIKeyDMKQIFNKZDTMNB-LRTDYKAYSA-N
XLogP3.07
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 76559592
1-[(2R,4R)-2-(6-cyano-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methoxy-3-pyridinyl)urea;hydrochloride
CID 67266581
1-[(2R,4R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;hydrochloride
CID 67266715
[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70776944
1-(6-methyl-3-pyridinyl)-3-[1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea
CID 76559488
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-fluoro-3-methoxycyclohexa-1,3-diene-1-carboxamide
CID 163652592
1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
CID 67266315
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
N-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25167114
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
5-fluoro-N-[(2R,4R)-2-(6-methoxy-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 67266185
N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 76559598

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide (CID 163522972) is N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide is C=C(C(=O)NC1CCN(C)[C@@H](c2nc3ccc(F)cc3[nH]2)C1)c1ccc(OC)nc1.
What is the InChIKey of N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
The InChIKey is DMKQIFNKZDTMNB-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13(14-4-7-20(30-3)24-12-14)22(29)25-16-8-9-28(2)19(11-16)21-26-17-6-5-15(23)10-18(17)27-21/h4-7,10,12,16,19H,1,8-9,11H2,2-3H3,(H,25,29)(H,26,27)/t16?,19-/m1/s1.
What are the key properties of N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide?
N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 163522972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).