(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide

C22H28N6O2 — CID 162501846

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@@H]2C(CCNC(=O)/C=C/c3ccc(N)nc3)[C@@H]2C1
InChIInChI=1S/C22H28N6O2/c1-13-21(14(2)27(3)26-13)22(30)28-11-17-16(18(17)12-28)8-9-24-20(29)7-5-15-4-6-19(23)25-10-15/h4-7,10,16-18H,8-9,11-12H2,1-3H3,(H2,23,25)(H,24,29)/b7-5+/t16?,17-,18+
InChIKeyOKXQEYKVLHZUHD-AVORWXBRSA-N
MW408.51 g/mol
LogP1.55
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide (PubChem CID 162501846) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
PubChem CID162501846
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1C(=O)N1C[C@@H]2C(CCNC(=O)/C=C/c3ccc(N)nc3)[C@@H]2C1
InChIInChI=1S/C22H28N6O2/c1-13-21(14(2)27(3)26-13)22(30)28-11-17-16(18(17)12-28)8-9-24-20(29)7-5-15-4-6-19(23)25-10-15/h4-7,10,16-18H,8-9,11-12H2,1-3H3,(H2,23,25)(H,24,29)/b7-5+/t16?,17-,18+
InChIKeyOKXQEYKVLHZUHD-AVORWXBRSA-N
XLogP1.55
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide (CID 162501846) is (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide is Cc1nn(C)c(C)c1C(=O)N1C[C@@H]2C(CCNC(=O)/C=C/c3ccc(N)nc3)[C@@H]2C1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?
The InChIKey is OKXQEYKVLHZUHD-AVORWXBRSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-13-21(14(2)27(3)26-13)22(30)28-11-17-16(18(17)12-28)8-9-24-20(29)7-5-15-4-6-19(23)25-10-15/h4-7,10,16-18H,8-9,11-12H2,1-3H3,(H2,23,25)(H,24,29)/b7-5+/t16?,17-,18+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide has a molecular weight of 408.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[2-[(1R,5S)-3-(1,3,5-trimethylpyrazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 162501846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).