N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide

C31H30ClN5O4 — CID 135143372

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C31H30ClN5O4/c1-3-30(38)37-14-6-8-25(19-37)41-29-15-21(22-17-34-36(2)18-22)9-11-26(29)31(39)35-23-10-12-28(27(32)16-23)40-20-24-7-4-5-13-33-24/h3-5,7,9-13,15-18,25H,1,6,8,14,19-20H2,2H3,(H,35,39)/t25-/m1/s1
InChIKeyNUQHHHOFHUPMFE-RUZDIDTESA-N
MW572.07 g/mol
LogP5.52
Rot. Bonds9

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide (PubChem CID 135143372) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
PubChem CID135143372
Molecular FormulaC31H30ClN5O4
Molecular Weight572.07 g/mol
Exact Mass571.20
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C31H30ClN5O4/c1-3-30(38)37-14-6-8-25(19-37)41-29-15-21(22-17-34-36(2)18-22)9-11-26(29)31(39)35-23-10-12-28(27(32)16-23)40-20-24-7-4-5-13-33-24/h3-5,7,9-13,15-18,25H,1,6,8,14,19-20H2,2H3,(H,35,39)/t25-/m1/s1
InChIKeyNUQHHHOFHUPMFE-RUZDIDTESA-N
XLogP5.52
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.07
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 135143386
1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 158915406
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 75396327
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
1-[3-[3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 46240513
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 174199009
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
CID 172888497
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide (CID 135143372) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide is C=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)C1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
The InChIKey is NUQHHHOFHUPMFE-RUZDIDTESA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-3-30(38)37-14-6-8-25(19-37)41-29-15-21(22-17-34-36(2)18-22)9-11-26(29)31(39)35-23-10-12-28(27(32)16-23)40-20-24-7-4-5-13-33-24/h3-5,7,9-13,15-18,25H,1,6,8,14,19-20H2,2H3,(H,35,39)/t25-/m1/s1.
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide has a molecular weight of 572.07 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]oxybenzamide is sourced from PubChem (CID 135143372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).