(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H18ClFN4O2 — CID 58679446

IUPAC(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCO[C@@H](C)NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN4O2/c1-7(23-2)19-14(22)11-8-3-4-9(5-8)12(11)20-13-10(17)6-18-15(16)21-13/h3-4,6-9,11-12H,5H2,1-2H3,(H,19,22)(H,18,20,21)/t7-,8+,9-,11?,12-/m0/s1
InChIKeyMTEIYQMOWGRDMT-YQQWILQMSA-N
MW340.79 g/mol
LogP1.98
Rot. Bonds5

About (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58679446) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID58679446
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCO[C@@H](C)NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C15H18ClFN4O2/c1-7(23-2)19-14(22)11-8-3-4-9(5-8)12(11)20-13-10(17)6-18-15(16)21-13/h3-4,6-9,11-12H,5H2,1-2H3,(H,19,22)(H,18,20,21)/t7-,8+,9-,11?,12-/m0/s1
InChIKeyMTEIYQMOWGRDMT-YQQWILQMSA-N
XLogP1.98
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58679446) is (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CO[C@@H](C)NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is MTEIYQMOWGRDMT-YQQWILQMSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-7(23-2)19-14(22)11-8-3-4-9(5-8)12(11)20-13-10(17)6-18-15(16)21-13/h3-4,6-9,11-12H,5H2,1-2H3,(H,19,22)(H,18,20,21)/t7-,8+,9-,11?,12-/m0/s1.
What are the key properties of (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 340.79 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-[(1S)-1-methoxyethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58679446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).