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

C24H30N6O3 — CID 137349435

IUPAC2-[4-(tert-butylcarbamoyl)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)NC(C)(C)C)cc3)n2)C1
InChIInChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
InChIKeyAYRMUHGKVWLINC-KRWDZBQOSA-N
MW450.54 g/mol
LogP2.33
Rot. Bonds7

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

2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 137349435) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID137349435
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-[4-(tert-butylcarbamoyl)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)NC(C)(C)C)cc3)n2)C1
InChIInChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
InChIKeyAYRMUHGKVWLINC-KRWDZBQOSA-N
XLogP2.33
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 137349435) is 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(tert-butylcarbamoyl)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)NC(C)(C)C)cc3)n2)C1.
What is the InChIKey of 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is AYRMUHGKVWLINC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1.
What are the key properties of 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 137349435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).