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

C24H28N6O4 — CID 118043313

IUPAC2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKeySMEPVPADKVWYEB-SFHVURJKSA-N
MW464.53 g/mol
LogP1.28
Rot. Bonds7

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

2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043313) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043313
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKeySMEPVPADKVWYEB-SFHVURJKSA-N
XLogP1.28
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043313) is 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(morpholine-4-carbonyl)anilino]-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(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is SMEPVPADKVWYEB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).