2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C24H27N5O5 — CID 118043278

IUPAC2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H27N5O5/c1-2-21(30)26-17-9-10-29(15-17)20-8-7-19(22(25)31)23(27-20)34-18-5-3-16(4-6-18)24(32)28-11-13-33-14-12-28/h2-8,17H,1,9-15H2,(H2,25,31)(H,26,30)/t17-/m0/s1
InChIKeyBDNZJNYDQIWAKS-KRWDZBQOSA-N
MW465.51 g/mol
LogP1.33
Rot. Bonds7

About 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043278) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043278
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H27N5O5/c1-2-21(30)26-17-9-10-29(15-17)20-8-7-19(22(25)31)23(27-20)34-18-5-3-16(4-6-18)24(32)28-11-13-33-14-12-28/h2-8,17H,1,9-15H2,(H2,25,31)(H,26,30)/t17-/m0/s1
InChIKeyBDNZJNYDQIWAKS-KRWDZBQOSA-N
XLogP1.33
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

BTK inhibitor 16 [PMID: 30122225]
CID 122513214
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038535
2-(2,6-dimethoxypyridin-3-yl)-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 25198729
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
N-[1-(3-aminopropanoyl)piperidin-4-yl]-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 49820657
N-[(3-fluorophenyl)methyl]-2-methoxy-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 56962838
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
2-(4-Phenoxyphenoxy)-6-(6-prop-2-enoyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carboxamide
CID 118038146
6-(4-Acryloylpiperazin-1-yl)-2-(4-phenoxyphenoxy)nicotinamide
CID 118038175
6-(8-Acryloyl-3,8-diaza-bicyclo[3.2.1]oct-3-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038298
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenylamino)-nicotinamide
CID 118038480
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043278) is 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BDNZJNYDQIWAKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-2-21(30)26-17-9-10-29(15-17)20-8-7-19(22(25)31)23(27-20)34-18-5-3-16(4-6-18)24(32)28-11-13-33-14-12-28/h2-8,17H,1,9-15H2,(H2,25,31)(H,26,30)/t17-/m0/s1.
What are the key properties of 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbonyl)phenoxy]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).